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

• ChemBase编号: 752123
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1(c(nc2c1c(C(=O)NCc1cc3c(N(CCC3)C)cc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc2c(c1)CCCN2C)C)c1ccncc1
• InChI: InChI=1S/C28H30N6O3/c1-33-12-4-5-20-13-18(6-7-24(20)33)16-30-28(36)22-14-21(31-25(35)17-37-3)15-23-26(22)34(2)27(32-23)19-8-10-29-11-9-19/h6-11,13-15H,4-5,12,16-17H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: ZDWJYDPDLXIRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.614149
• LogD (pH = 7.4): 2.74335
• Log P: 2.7451572
• 摩尔折射率: 155.0532 cm^3
• 极化性: 55.15762 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: -6.64
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6