N-[2-cyclobutyl-7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase编号: 339610
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: n1(c(nc2c1c(C(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C)C1CCC1
• InChI: InChI=1S/C27H32N4O5/c1-30-25-20(27(33)31-9-8-17-10-22(35-3)23(36-4)11-18(17)14-31)12-19(28-24(32)15-34-2)13-21(25)29-26(30)16-6-5-7-16/h10-13,16H,5-9,14-15H2,1-4H3,(H,28,32)
• InChIKey: BDLHTVNJYBBXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-cyclobutyl-7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC传统名: N-[2-cyclobutyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-{2-cyclobutyl-7-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-methyl-1H-benzimidazol-5-yl}-2-methoxyacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.78

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.373734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5069792
• LogD (pH = 7.4): 2.6392024
• Log P: 2.64121
• 摩尔折射率: 137.3429 cm^3
• 极化性: 52.6438 Å^3
• 极化表面积: 94.92 Å^2