4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 391542
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O3/c1-19(2)15(21)5-6-16(22)20-7-8-23-14(10-20)11-3-4-12(17)13(18)9-11/h3-4,9,14H,5-8,10H2,1-2H3
• InChIKey: BXIVDAGQLBHOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6561651
• LogD (pH = 7.4): 1.6561651
• Log P: 1.6561651
• 摩尔折射率: 89.7351 cm^3
• 极化性: 34.976032 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4