N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 695868
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2c(CNC(=O)C3N(C)CCCCC3)cccn2)cnc2c1cccc2
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-25-13-6-2-3-11-19(25)21(27)23-14-16-8-7-12-22-20(16)26-15-24-17-9-4-5-10-18(17)26/h4-5,7-10,12,15,19H,2-3,6,11,13-14H2,1H3,(H,23,27)
• InChIKey: KWEQWYSXDCNCNM-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}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.336463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017001696
• LogD (pH = 7.4): 1.9275767
• Log P: 2.8609283
• 摩尔折射率: 115.9532 cm^3
• 极化性: 41.94508 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4