N-[(2,4-dichloro-6-methylphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 652974
• 分子式: C13H16Cl2N2O2
• 平均质量: 303.18434
• 单一同位素质量: 302.05888312
• SMILES: c1(c(cc(cc1C)Cl)Cl)CNC(=O)C1OCCNC1
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)C1OCCNC1
• InChI: InChI=1S/C13H16Cl2N2O2/c1-8-4-9(14)5-11(15)10(8)6-17-13(18)12-7-16-2-3-19-12/h4-5,12,16H,2-3,6-7H2,1H3,(H,17,18)
• InChIKey: PCOMPGGBEHQWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]morpholine-2-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.523594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.052380625
• LogD (pH = 7.4): 1.6440862
• Log P: 2.141278
• 摩尔折射率: 75.5801 cm^3
• 极化性: 29.640533 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.37
• LOG S: -2.58
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3