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2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
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ChemBase ID:
340510
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Molecular Formular:
C20H22N4O2
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Molecular Mass:
350.41428
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Monoisotopic Mass:
350.17427596
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SMILES and InChIs
SMILES:
c1(nc2c(o1)cc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)cc2)C1CC1
Canonical SMILES:
CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1n[nH]c2c1CCCC2
InChI:
InChI=1S/C20H22N4O2/c1-24(11-17-14-4-2-3-5-15(14)22-23-17)20(25)13-8-9-16-18(10-13)26-19(21-16)12-6-7-12/h8-10,12H,2-7,11H2,1H3,(H,22,23)
InChIKey:
ZHDZYGNJWKOQED-UHFFFAOYSA-N
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Cite this record
CBID:340510 http://www.chembase.cn/molecule-340510.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
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IUPAC Traditional name
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2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
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Synonyms
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2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
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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)
Polar Surface Area
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75.02 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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Acid pKa
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15.421097
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.8470805
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LogD (pH = 7.4)
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2.8471942
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Log P
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2.8471956
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Molar Refractivity
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98.7263 cm3
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Polarizability
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37.938866 Å3
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Polar Surface Area
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75.02 Å2
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Rotatable Bonds
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4
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H Acceptors
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4
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H Donor
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1
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Log P
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2.29
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LOG S
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-5.08
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent