1-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 835372
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(OCC2)(C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCOC(C1)(C)C
• InChI: InChI=1S/C16H19N3O4/c1-16(2)10-18(7-8-23-16)14(21)11-3-5-12(6-4-11)19-9-13(20)17-15(19)22/h3-6H,7-10H2,1-2H3,(H,17,20,22)
• InChIKey: AMGTVOQHXRHHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(2,2-dimethyl-4-morpholinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20794056
• LogD (pH = 7.4): 0.19886175
• Log P: 0.20805772
• 摩尔折射率: 82.7237 cm^3
• 极化性: 31.449524 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.71
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2