N-{2-cyclobutyl-7-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 832858
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(c3ccc(cc3)OC)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)c1ccc(cc1)OC)C)C1CCC1
• InChI: InChI=1S/C27H33N5O4/c1-30-25-22(27(34)32-13-11-31(12-14-32)20-7-9-21(36-3)10-8-20)15-19(28-24(33)17-35-2)16-23(25)29-26(30)18-5-4-6-18/h7-10,15-16,18H,4-6,11-14,17H2,1-3H3,(H,28,33)
• InChIKey: JZSHGQHLHOTXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-7-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-7-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-7-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.624828
• LogD (pH = 7.4): 2.7705731
• Log P: 2.7727594
• 摩尔折射率: 139.5061 cm^3
• 极化性: 53.106583 Å^3
• 极化表面积: 88.93 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: 1
• Log P: 2.3
• LOG S: -6.14
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5