N-(2,2-dimethyloxan-4-yl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 624708
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: n1c(n(c2c1cc(C(=O)NC1CC(OCC1)(C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NC1CCOC(C1)(C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H32N4O4/c1-6-22-28-19-13-16(24(31)27-17-11-12-34-26(2,3)15-17)14-20(23(19)30(22)4)29-25(32)18-9-7-8-10-21(18)33-5/h7-10,13-14,17H,6,11-12,15H2,1-5H3,(H,27,31)(H,29,32)
• InChIKey: BVOUFDISMTYSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.426987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.760119
• LogD (pH = 7.4): 2.9701006
• Log P: 2.9736483
• 摩尔折射率: 132.4371 cm^3
• 极化性: 50.82743 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 3.47
• LOG S: -6.52
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4