N-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

• ChemBase编号: 853330
• 分子式: C15H18ClF3N2O2
• 平均质量: 350.7638296
• 单一同位素质量: 350.10089017
• SMILES: C(C1CN(CCC(=O)NCc2c(Cl)cccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N2O2/c16-12-4-2-1-3-11(12)9-20-14(22)5-6-21-7-8-23-13(10-21)15(17,18)19/h1-4,13H,5-10H2,(H,20,22)
• InChIKey: VVPUOFKNMXZLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.37683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6387756
• LogD (pH = 7.4): 2.4180303
• Log P: 2.4467797
• 摩尔折射率: 81.1032 cm^3
• 极化性: 30.85374 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6