3,3,3-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase编号: 723687
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CC(NC(=O)CC(F)(F)F)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-24-13-4-2-11(3-5-13)6-7-21-10-12(8-15(21)23)20-14(22)9-16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,22)
• InChIKey: IDQCQGMSWSGARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• 别名: 3,3,3-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.70373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3574588
• LogD (pH = 7.4): 1.3572559
• Log P: 1.3574615
• 摩尔折射率: 80.8536 cm^3
• 极化性: 30.494934 Å^3
• 极化表面积: 58.64 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: 3.07
• LOG S: -3.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5