7-(2-methoxyacetamido)-1-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 502687
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1cc3c(N(CCC3)C)cc1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H30N6O3/c1-33-11-5-7-19-12-18(8-9-24(19)33)15-30-28(36)21-13-22(31-25(35)17-37-3)26-23(14-21)32-27(34(26)2)20-6-4-10-29-16-20/h4,6,8-10,12-14,16H,5,7,11,15,17H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: SGPUZIQFGLJJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.536767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6203935
• LogD (pH = 7.4): 2.7434042
• Log P: 2.7451572
• 摩尔折射率: 155.0532 cm^3
• 极化性: 55.159477 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -6.97
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6