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

• ChemBase编号: 570625
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: n1(c(nc2c1c(C(=O)N1CC(C(=O)c3n(ccn3)C)CCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)C(=O)c1nccn1C)C)C1CCC1
• InChI: InChI=1S/C26H32N6O4/c1-30-11-9-27-25(30)23(34)17-8-5-10-32(14-17)26(35)19-12-18(28-21(33)15-36-3)13-20-22(19)31(2)24(29-20)16-6-4-7-16/h9,11-13,16-17H,4-8,10,14-15H2,1-3H3,(H,28,33)
• InChIKey: IQZMSNCVPPUAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-7-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-1-methyl-7-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-[2-cyclobutyl-1-methyl-7-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}carbonyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5068045
• LogD (pH = 7.4): 1.655966
• Log P: 1.6581991
• 摩尔折射率: 135.868 cm^3
• 极化性: 51.792755 Å^3
• 极化表面积: 111.35 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: 8
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.85
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 6