N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 633996
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: N1(C(C(F)(F)F)CCC1)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-13-6-3-2-5-12(13)8-9-20-15(22)11-21-10-4-7-14(21)16(17,18)19/h2-3,5-6,14H,4,7-11H2,1H3,(H,20,22)
• InChIKey: GHILMDLYFQDIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.97302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.360851
• LogD (pH = 7.4): 2.361008
• Log P: 2.36101
• 摩尔折射率: 81.2837 cm^3
• 极化性: 30.689365 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6