N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 336932
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(c1ccc(cc1)C(CNC(=O)CCCN1C(=O)CCC1)O)(F)(F)F
• Canonical SMILES: O=C(NCC(c1ccc(cc1)C(F)(F)F)O)CCCN1CCCC1=O
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)13-7-5-12(6-8-13)14(23)11-21-15(24)3-1-9-22-10-2-4-16(22)25/h5-8,14,23H,1-4,9-11H2,(H,21,24)
• InChIKey: UNYREMGBTWXDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.737949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0364441
• LogD (pH = 7.4): 1.036444
• Log P: 1.0364441
• 摩尔折射率: 85.9613 cm^3
• 极化性: 32.23507 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8