2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 719344
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C20H27N3O4/c1-22-16(18(25)23(2)19(22)26)12-17(24)21-13-20(10-4-5-11-20)14-6-8-15(27-3)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,21,24)
• InChIKey: DKJFNFQWZCODNC-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-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.195124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3646656
• LogD (pH = 7.4): 1.3646655
• Log P: 1.3646656
• 摩尔折射率: 100.188 cm^3
• 极化性: 38.985317 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 78.95 Å^2