N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

• ChemBase编号: 516801
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(C1CN(CC(=O)NCCc2c(OC)cccc2)CCO1)(F)(F)F
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-23-13-5-3-2-4-12(13)6-7-20-15(22)11-21-8-9-24-14(10-21)16(17,18)19/h2-5,14H,6-11H2,1H3,(H,20,22)
• InChIKey: DTPKUJUCFNRLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.908469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6869124
• LogD (pH = 7.4): 1.7360482
• Log P: 1.7367121
• 摩尔折射率: 82.8172 cm^3
• 极化性: 31.449059 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7