N-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 706115
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-22-12-4-2-11(3-5-12)6-7-19-14(21)20-8-9-23-13(10-20)15(16,17)18/h2-5,13H,6-10H2,1H3,(H,19,21)
• InChIKey: WTRHHONECMSDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5989895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9590201
• LogD (pH = 7.4): 1.95902
• Log P: 1.9590203
• 摩尔折射率: 77.8583 cm^3
• 极化性: 29.28316 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5