N-[2-(diethylamino)ethyl]-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 353979
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: n1c(n(c2c1cc(C(=O)N(CCN(CC)CC)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCN(CCN(C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC)C)CC
• InChI: InChI=1S/C26H35N5O3/c1-7-23-27-20-16-18(26(33)29(4)14-15-31(8-2)9-3)17-21(24(20)30(23)5)28-25(32)19-12-10-11-13-22(19)34-6/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,32)
• InChIKey: HAQACQGYBSZWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14500467
• LogD (pH = 7.4): 1.6476252
• Log P: 3.2712471
• 摩尔折射率: 137.3176 cm^3
• 极化性: 52.392258 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5