2-methoxy-N-[1-methyl-7-(4-phenylazepane-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 380946
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(c3ccccc3)CCC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(CC1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C29H31N5O3/c1-33-27-24(29(36)34-15-6-9-21(12-16-34)20-7-4-3-5-8-20)17-23(31-26(35)19-37-2)18-25(27)32-28(33)22-10-13-30-14-11-22/h3-5,7-8,10-11,13-14,17-18,21H,6,9,12,15-16,19H2,1-2H3,(H,31,35)
• InChIKey: AHKRUURXBZOWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-7-(4-phenylazepane-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-methyl-7-(4-phenylazepane-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-7-[(4-phenyl-1-azepanyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.373101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3326719
• LogD (pH = 7.4): 3.36716
• Log P: 3.367617
• 摩尔折射率: 154.3847 cm^3
• 极化性: 55.947403 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5