N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

• ChemBase编号: 841582
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(noc1CN(C(=O)c1cc(N2C(=O)CCC2)ccc1)C)c1ccccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H20N4O3/c1-24(14-18-22-20(23-28-18)15-7-3-2-4-8-15)21(27)16-9-5-10-17(13-16)25-12-6-11-19(25)26/h2-5,7-10,13H,6,11-12,14H2,1H3
• InChIKey: PSSWHYCIWRWKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: N-methyl-3-(2-oxo-1-pyrrolidinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6418922
• LogD (pH = 7.4): 2.6418922
• Log P: 2.6418922
• 摩尔折射率: 115.7708 cm^3
• 极化性: 39.662617 Å^3
• 极化表面积: 79.54 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: 1.91
• LOG S: -3.58
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5