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

• ChemBase编号: 479328
• 分子式: C24H27N7O3
• 平均质量: 461.51628
• 单一同位素质量: 461.21753776
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NCCc1nnc([nH]1)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C24H27N7O3/c1-15-26-20(30-29-15)9-11-25-24(33)17-13-18(27-21(32)10-12-34-3)22-19(14-17)28-23(31(22)2)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,25,33)(H,27,32)(H,26,29,30)
• InChIKey: CIZNTFCXCBXVKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 3
• Log P: 1.53
• LOG S: -6.35

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.64601
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.93445575
• LogD (pH = 7.4): 0.9610738
• Log P: 0.9616636
• 摩尔折射率: 141.2084 cm^3
• 极化性: 49.738697 Å^3
• 极化表面积: 126.82 Å^2