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

• ChemBase编号: 739733
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(C1CN(CCC(=O)NCc2c(OC)cccc2)CCO1)(F)(F)F
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-23-13-5-3-2-4-12(13)10-20-15(22)6-7-21-8-9-24-14(11-21)16(17,18)19/h2-5,14H,6-11H2,1H3,(H,20,22)
• InChIKey: BTLARLPNNRCJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87396604
• LogD (pH = 7.4): 1.6560789
• Log P: 1.6850637
• 摩尔折射率: 82.7616 cm^3
• 极化性: 31.447287 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: 1.53
• LOG S: -3.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7