2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 501837
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(c(nc2c1c(C(=O)NCc1c3c(ccc1)cccc3)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cccc2c1cccc2)C)C1CCC1
• InChI: InChI=1S/C27H28N4O3/c1-31-25-22(27(33)28-15-19-11-5-8-17-7-3-4-12-21(17)19)13-20(29-24(32)16-34-2)14-23(25)30-26(31)18-9-6-10-18/h3-5,7-8,11-14,18H,6,9-10,15-16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: JWKIRENSXDDHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-N-(naphthalen-1-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-N-(1-naphthylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.543063
• LogD (pH = 7.4): 3.6803658
• Log P: 3.6824648
• 摩尔折射率: 132.6604 cm^3
• 极化性: 52.16744 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.89
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6