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

• ChemBase编号: 687976
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2ccc(Cl)cc2)C(CC)C)ccc1C
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H26ClN3O2/c1-4-16(3)26(14-17-6-9-19(23)10-7-17)21(27)18-8-5-15(2)20(13-18)25-12-11-24-22(25)28/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: BYUQOWDBKWWFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-N-(4-chlorobenzyl)-4-methyl-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): 4.2294645
• LogD (pH = 7.4): 4.229465
• Log P: 4.229465
• 摩尔折射率: 112.6631 cm^3
• 极化性: 42.71581 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: 4.47
• LOG S: -5.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5