2-ethyl-N-(1H-indol-2-ylmethyl)-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 315798
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: n1c(n(c2c1cc(C(=O)NCc1[nH]c3c(c1)cccc3)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27N5O3/c1-4-25-31-22-14-18(27(34)29-16-19-13-17-9-5-7-11-21(17)30-19)15-23(26(22)33(25)2)32-28(35)20-10-6-8-12-24(20)36-3/h5-15,30H,4,16H2,1-3H3,(H,29,34)(H,32,35)
• InChIKey: RWPKHKNOLGVVBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.425508
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8456378
• LogD (pH = 7.4): 4.055012
• Log P: 4.0585465
• 摩尔折射率: 140.4812 cm^3
• 极化性: 54.626667 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.76
• LOG S: -7.53
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5