N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 789300
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2c(OCC(C)C)cccc2)C)ccc1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cccc(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)15-28-20-10-5-4-7-18(20)14-24(3)21(26)17-8-6-9-19(13-17)25-12-11-23-22(25)27/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: DSSANOZFBXGQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9027252
• LogD (pH = 7.4): 2.9027252
• Log P: 2.9027252
• 摩尔折射率: 109.3331 cm^3
• 极化性: 41.60237 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7