N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 844011
• 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(C(Cc2nccc(c2)C)C)C)ccc1C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-7-8-22-18(11-14)12-16(3)24(4)20(26)17-6-5-15(2)19(13-17)25-10-9-23-21(25)27/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,23,27)
• InChIKey: NLTQDXWKPRRAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.23
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1630635
• LogD (pH = 7.4): 2.357125
• Log P: 2.3603234
• 摩尔折射率: 105.6472 cm^3
• 极化性: 39.87552 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5