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

• ChemBase编号: 624808
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(C1CN(CCC(=O)NCc2ccc(cc2)C)CCO1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-12-2-4-13(5-3-12)10-20-15(22)6-7-21-8-9-23-14(11-21)16(17,18)19/h2-5,14H,6-11H2,1H3,(H,20,22)
• InChIKey: QDCFVUZXIXZOBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5154303
• LogD (pH = 7.4): 2.3248322
• Log P: 2.3561563
• 摩尔折射率: 81.3396 cm^3
• 极化性: 30.631895 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: 2.07
• LOG S: -3.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6