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N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
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ChemBase ID:
605514
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Molecular Formular:
C17H19N3O2S
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Molecular Mass:
329.41666
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Monoisotopic Mass:
329.11979786
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SMILES and InChIs
SMILES:
[nH]1c(cc2c1ccc(c2)OC)CNC(=O)CCc1c(ncs1)C
Canonical SMILES:
COc1ccc2c(c1)cc([nH]2)CNC(=O)CCc1scnc1C
InChI:
InChI=1S/C17H19N3O2S/c1-11-16(23-10-19-11)5-6-17(21)18-9-13-7-12-8-14(22-2)3-4-15(12)20-13/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,21)
InChIKey:
BBFZIYYAPVJIPJ-UHFFFAOYSA-N
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Cite this record
CBID:605514 http://www.chembase.cn/molecule-605514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
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IUPAC Traditional name
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N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
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Synonyms
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N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
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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)
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Acid pKa
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15.114794
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.9801302
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LogD (pH = 7.4)
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1.9804593
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Log P
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1.9804635
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Molar Refractivity
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90.4633 cm3
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Polarizability
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35.739864 Å3
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Polar Surface Area
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67.01 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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1.85
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LOG S
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-3.18
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Polar Surface Area
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67.01 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent