3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 422669
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O2/c1-25(13-15-12-18(24-27-15)14-8-10-21-11-9-14)20(26)7-6-19-22-16-4-2-3-5-17(16)23-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23)
• InChIKey: MNKCRRNOLGTMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4337757
• LogD (pH = 7.4): 1.6682016
• Log P: 1.6722639
• 摩尔折射率: 100.4575 cm^3
• 极化性: 40.699432 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.42
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6