N-benzyl-1-ethyl-5-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 351619
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(n(c2c(C(=O)N(Cc3ccccc3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccccc1)C)CC)c1cccnc1
• InChI: InChI=1S/C26H27N5O3/c1-4-31-24-21(26(33)30(2)16-18-9-6-5-7-10-18)13-20(28-23(32)17-34-3)14-22(24)29-25(31)19-11-8-12-27-15-19/h5-15H,4,16-17H2,1-3H3,(H,28,32)
• InChIKey: XYYGDUSDQMIZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-5-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-benzyl-3-ethyl-6-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-benzyl-1-ethyl-5-[(methoxyacetyl)amino]-N-methyl-2-(3-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.707304
• LogD (pH = 7.4): 2.7328012
• Log P: 2.7331402
• 摩尔折射率: 142.3593 cm^3
• 极化性: 51.149757 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 3.05
• LOG S: -5.24
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6