2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 475961
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1cnccc1)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1cccnc1)CC)cccc2
• InChI: InChI=1S/C19H22N4O/c1-3-16(19(24)21-13-14-8-7-11-20-12-14)23-17-10-6-5-9-15(17)22-18(23)4-2/h5-12,16H,3-4,13H2,1-2H3,(H,21,24)
• InChIKey: KQPYBQAKRGQGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(3-pyridinylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.1104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1868875
• LogD (pH = 7.4): 2.7839246
• Log P: 2.7995846
• 摩尔折射率: 93.2099 cm^3
• 极化性: 37.374737 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6