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

• ChemBase编号: 400883
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N(Cc1nonc1C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H26N6O4/c1-15-20(28-34-27-15)14-29(2)24(32)17-12-18(25-21(31)10-11-33-4)22-19(13-17)26-23(30(22)3)16-8-6-5-7-9-16/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,31)
• InChIKey: KLZAELUETOSBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.607541
• LogD (pH = 7.4): 1.6323726
• Log P: 1.6327047
• 摩尔折射率: 138.9069 cm^3
• 极化性: 48.9219 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: 2.53
• LOG S: -4.87
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7