2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 382177
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1c(n(c2c1cc(C(=O)NCCc1cnccc1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C26H27N5O3/c1-4-23-29-20-14-18(25(32)28-13-11-17-8-7-12-27-16-17)15-21(24(20)31(23)2)30-26(33)19-9-5-6-10-22(19)34-3/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: GBVBSWVLUQNURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.805407
• LogD (pH = 7.4): 3.105899
• Log P: 3.1107724
• 摩尔折射率: 132.1153 cm^3
• 极化性: 50.349926 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.49
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6