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methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
340652
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Molecular Formular:
C23H25N3O6S
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Molecular Mass:
471.5261
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Monoisotopic Mass:
471.14640654
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1c(cco1)C)CC2)OCCc1c(ncs1)C)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)c1occc1C
InChI:
InChI=1S/C23H25N3O6S/c1-14-5-10-32-21(14)22(28)25-7-4-16-20(23(29)30-3)17(12-19(27)26(16)9-8-25)31-11-6-18-15(2)24-13-33-18/h5,10,12-13H,4,6-9,11H2,1-3H3
InChIKey:
UREYTTVSFLHIBE-UHFFFAOYSA-N
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Cite this record
CBID:340652 http://www.chembase.cn/molecule-340652.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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IUPAC Traditional name
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methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 3-(3-methyl-2-furoyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
LogD (pH = 7.4)
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1.1114348
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Log P
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1.1114507
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Molar Refractivity
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123.7756 cm3
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Polarizability
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45.666588 Å3
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Polar Surface Area
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102.18 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.1101954
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Log P
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1.56
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LOG S
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-4.73
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Polar Surface Area
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103.87 Å2
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Rotatable Bonds
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6
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H Acceptors
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7
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H Donor
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0
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent