N-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 854370
• 分子式: C18H13ClN4O2
• 平均质量: 352.77442
• 单一同位素质量: 352.07270336
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCc1cc(no1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1)CNC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13ClN4O2/c19-12-7-5-11(6-8-12)16-9-13(25-23-16)10-20-18(24)17-21-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,24)(H,21,22)
• InChIKey: PKCOMCLJXRHRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-{[3-(4-chlorophenyl)isoxazol-5-yl]methyl}-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8186865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3571367
• LogD (pH = 7.4): 3.343274
• Log P: 3.3575053
• 摩尔折射率: 93.9219 cm^3
• 极化性: 37.71846 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.17
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4