3-(propoxymethyl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 588764
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(=O)(N1CC(CC1)COCCC)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-2-9-23-11-12-7-8-21(10-12)15(22)20-13-5-3-4-6-14(13)24-16(17,18)19/h3-6,12H,2,7-11H2,1H3,(H,20,22)
• InChIKey: KHGLJUSDZPZYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propoxymethyl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(propoxymethyl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(propoxymethyl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6539793
• LogD (pH = 7.4): 3.653959
• Log P: 3.6539795
• 摩尔折射率: 80.3277 cm^3
• 极化性: 31.08529 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7