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

• ChemBase编号: 739790
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N(CCc1ncon1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)CCc1nocn1
• InChI: InChI=1S/C20H19N5O2/c1-14-22-17-12-15(20(26)24(2)11-10-19-21-13-27-23-19)8-9-18(17)25(14)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: FFYLLQJQGAXBPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.703701
• LogD (pH = 7.4): 2.819559
• Log P: 2.8212738
• 摩尔折射率: 112.7134 cm^3
• 极化性: 39.73745 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5