4-methyl-N-(2-methylpropyl)-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 606335
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2ncccc2)CC(C)C)ccc1C
• Canonical SMILES: CC(CN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)13-24(14-18-6-4-5-9-22-18)20(26)17-8-7-16(3)19(12-17)25-11-10-23-21(25)27/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: ASAMFEBAZOSOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-methylpropyl)-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-methyl-N-(2-methylpropyl)-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-isobutyl-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4199436
• LogD (pH = 7.4): 2.43739
• Log P: 2.4376173
• 摩尔折射率: 105.232 cm^3
• 极化性: 39.951687 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6