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

• ChemBase编号: 818537
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCC1(c2ccccc2)CCCCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-22-16(18(25)23(2)19(22)26)13-17(24)21-14-20(11-7-4-8-12-20)15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,21,24)
• InChIKey: OYNHALCKUWXSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9669055
• LogD (pH = 7.4): 1.9669055
• Log P: 1.9669056
• 摩尔折射率: 98.3258 cm^3
• 极化性: 38.28802 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5