N-(butan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 350585
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2ccc(cc2)C)C(CC)C)ccc1C
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-5-18(4)26(15-19-9-6-16(2)7-10-19)22(27)20-11-8-17(3)21(14-20)25-13-12-24-23(25)28/h6-11,14,18H,5,12-13,15H2,1-4H3,(H,24,28)
• InChIKey: CVBLJBANCZXZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(4-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-4-methyl-N-(4-methylbenzyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1388416
• LogD (pH = 7.4): 4.1388416
• Log P: 4.1388416
• 摩尔折射率: 112.8995 cm^3
• 极化性: 42.613842 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5