N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 473232
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(C)cccc1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccc1C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C21H29N3O3/c1-15-9-7-8-10-16(15)14-24(17-11-5-4-6-12-17)19(25)13-18-20(26)23(3)21(27)22(18)2/h7-10,17-18H,4-6,11-14H2,1-3H3
• InChIKey: SHAILRZOHGNFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.171609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6016583
• LogD (pH = 7.4): 2.6016586
• Log P: 2.6016586
• 摩尔折射率: 103.6524 cm^3
• 极化性: 40.049126 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5