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

• ChemBase编号: 751073
• 分子式: C13H16Cl2N2O2
• 平均质量: 303.18434
• 单一同位素质量: 302.05888312
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H16Cl2N2O2/c1-16-13(18)8-17-4-5-19-12(7-17)9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)
• InChIKey: SUCIBAFSSPJTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8154505
• LogD (pH = 7.4): 1.8581429
• Log P: 1.8587153
• 摩尔折射率: 75.7585 cm^3
• 极化性: 29.735447 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3