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

• ChemBase编号: 774115
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c2c(CNC(=O)Cc3c(onc3C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c1-13-16(14(2)27-24-13)10-19(26)22-11-15-6-5-9-21-20(15)25-12-23-17-7-3-4-8-18(17)25/h3-9,12H,10-11H2,1-2H3,(H,22,26)
• InChIKey: RKILHQVZHFVRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.920556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8476465
• LogD (pH = 7.4): 1.9901265
• Log P: 1.9923553
• 摩尔折射率: 111.941 cm^3
• 极化性: 39.175907 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.21
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5