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

• ChemBase编号: 713144
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1CN(C(=O)c1cc(N2C(=O)NCC2)ccc1)C)c1ccccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(13-17-22-18(23-28-17)14-6-3-2-4-7-14)19(26)15-8-5-9-16(12-15)25-11-10-21-20(25)27/h2-9,12H,10-11,13H2,1H3,(H,21,27)
• InChIKey: UGCLFXHQJQYSFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2524114
• LogD (pH = 7.4): 2.2524114
• Log P: 2.2524114
• 摩尔折射率: 114.4799 cm^3
• 极化性: 38.97005 Å^3
• 极化表面积: 91.57 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: 1.01
• LOG S: -2.81
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5