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

• ChemBase编号: 480389
• 分子式: C27H24N6O4
• 平均质量: 496.51726
• 单一同位素质量: 496.18590328
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCc1nc(no1)c1ccccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C27H24N6O4/c1-33-24-20(29-22(34)16-36-2)13-19(14-21(24)30-26(33)18-11-7-4-8-12-18)27(35)28-15-23-31-25(32-37-23)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,34)
• InChIKey: CHYGWFYSQXACHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.538098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7433524
• LogD (pH = 7.4): 3.768063
• Log P: 3.768419
• 摩尔折射率: 160.2251 cm^3
• 极化性: 53.739693 Å^3
• 极化表面积: 124.17 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: 2
• Log P: 3.67
• LOG S: -6.65
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 7