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

• ChemBase编号: 408852
• 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)NCCN1c3c(CCC1)cccc3)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCN1CCCc2c1cccc2)C)c1ccncc1
• InChI: InChI=1S/C28H30N6O3/c1-33-26-22(28(36)30-13-15-34-14-5-7-19-6-3-4-8-24(19)34)16-21(31-25(35)18-37-2)17-23(26)32-27(33)20-9-11-29-12-10-20/h3-4,6,8-12,16-17H,5,7,13-15,18H2,1-2H3,(H,30,36)(H,31,35)
• InChIKey: KSOYEYBTYUTTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7398608
• LogD (pH = 7.4): 2.8213155
• Log P: 2.8224049
• 摩尔折射率: 154.5296 cm^3
• 极化性: 55.16236 Å^3
• 极化表面积: 101.38 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: 3.77
• LOG S: -6.53
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7