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

• ChemBase编号: 386322
• 分子式: C15H18Cl2N2O3
• 平均质量: 345.22102
• 单一同位素质量: 344.06944781
• SMILES: N1(C(=O)CCC(=O)NC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O3/c1-18-14(20)4-5-15(21)19-6-7-22-13(9-19)10-2-3-11(16)12(17)8-10/h2-3,8,13H,4-7,9H2,1H3,(H,18,20)
• InChIKey: GCMVAUXAEROWTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.432489
• LogD (pH = 7.4): 1.432489
• Log P: 1.432489
• 摩尔折射率: 84.8384 cm^3
• 极化性: 33.149193 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4