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

• ChemBase编号: 473569
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(c3ccccc3)CCC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-33-27-24(31-26(35)19-37-2)16-23(17-25(27)32-28(33)22-10-6-13-30-18-22)29(36)34-14-7-11-21(12-15-34)20-8-4-3-5-9-20/h3-6,8-10,13,16-18,21H,7,11-12,14-15,19H2,1-2H3,(H,31,35)
• InChIKey: RPVDCGKAPDIYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-5-(4-phenylazepane-1-carbonyl)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-6-(4-phenylazepane-1-carbonyl)-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-5-[(4-phenyl-1-azepanyl)carbonyl]-2-(3-pyridinyl)-1H-benzimidazol-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.536847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.338688
• LogD (pH = 7.4): 3.367211
• Log P: 3.367617
• 摩尔折射率: 154.3847 cm^3
• 极化性: 55.949257 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: -6.47
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5