N-[(3S,4R)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 672089
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)noc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-14(26)22-19-13-25(12-18(19)15-8-10-17(27-2)11-9-15)21-23-20(28-24-21)16-6-4-3-5-7-16/h3-11,18-19H,12-13H2,1-2H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: NUONREVPXLXCRF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.151013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8883915
• LogD (pH = 7.4): 2.8883927
• Log P: 2.8883927
• 摩尔折射率: 117.0851 cm^3
• 极化性: 40.49037 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5