2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 586470
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1nc(no1)c1ccccc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C)C)C1CCC1
• InChI: InChI=1S/C26H28N6O4/c1-31(14-22-29-24(30-36-22)16-8-5-4-6-9-16)26(34)19-12-18(27-21(33)15-35-3)13-20-23(19)32(2)25(28-20)17-10-7-11-17/h4-6,8-9,12-13,17H,7,10-11,14-15H2,1-3H3,(H,27,33)
• InChIKey: AFRNEJLJSHIRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1612165
• LogD (pH = 7.4): 3.294086
• Log P: 3.2961025
• 摩尔折射率: 146.4611 cm^3
• 极化性: 51.88469 Å^3
• 极化表面积: 115.38 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: 8
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.01
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7