3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione

• ChemBase编号: 347390
• 分子式: C16H17Cl2N3O4
• 平均质量: 386.22988
• 单一同位素质量: 385.0596114
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CN1CC(=O)N(C1=O)CC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O4/c1-19-8-15(23)21(16(19)24)9-14(22)20-4-5-25-13(7-20)10-2-3-11(17)12(18)6-10/h2-3,6,13H,4-5,7-9H2,1H3
• InChIKey: MIJUHFVJWOTWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione
• 别名: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.835772
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8893536
• LogD (pH = 7.4): 0.8893536
• Log P: 0.8893536
• 摩尔折射率: 91.5066 cm^3
• 极化性: 35.570747 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.2
• LOG S: -3.04
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3