N-(2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 351881
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Nc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-12-6-5-10-15(17)21-20(25)24-13-7-11-16(24)19-22-18(23-27-19)14-8-3-2-4-9-14/h2-6,8-10,12,16H,7,11,13H2,1H3,(H,21,25)
• InChIKey: LFDSTVBWLIGBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-(2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.832337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.925698
• LogD (pH = 7.4): 3.9256828
• Log P: 3.9256983
• 摩尔折射率: 113.1074 cm^3
• 极化性: 38.64248 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4