1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 360498
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H20ClN3O4/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-7-8-25-13(9-20)11-3-5-12(18)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,19,23,24)
• InChIKey: AZGWXJAOFVCDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0631533
• LogD (pH = 7.4): 1.0623907
• Log P: 1.0631629
• 摩尔折射率: 91.0123 cm^3
• 极化性: 35.420902 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3