2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 706060
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(=O)N(CCNC(=O)C(c2cc(ccc2)C)N(C)C)CCN1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C16H24N4O2/c1-12-5-4-6-13(11-12)14(19(2)3)15(21)17-7-9-20-10-8-18-16(20)22/h4-6,11,14H,7-10H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: DGBUESLFPBKUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.026535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3577249
• LogD (pH = 7.4): 0.21728903
• Log P: 0.49888146
• 摩尔折射率: 86.0854 cm^3
• 极化性: 33.017254 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6