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

• ChemBase编号: 758748
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)c1ccccc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-13-7-8-15(11-16(13)25-10-9-21-20(25)27)18(26)22-12-17-23-19(28-24-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,27)(H,22,26)
• InChIKey: BZMFZTICVQONKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5166311
• LogD (pH = 7.4): 2.5166314
• Log P: 2.5166314
• 摩尔折射率: 114.4986 cm^3
• 极化性: 38.897057 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5