N-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 409368
• 分子式: C13H13Cl2F3N2O2
• 平均质量: 357.1557296
• 单一同位素质量: 356.03061769
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H13Cl2F3N2O2/c14-9-2-1-8(10(15)5-9)6-19-12(21)20-3-4-22-11(7-20)13(16,17)18/h1-2,5,11H,3-4,6-7H2,(H,19,21)
• InChIKey: ZHVMVDZNWBISRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.09831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0361195
• LogD (pH = 7.4): 3.036112
• Log P: 3.0361197
• 摩尔折射率: 76.2497 cm^3
• 极化性: 28.886553 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3