N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 751265
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CCC1)CCCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C16H21FN2O3/c1-11(12-6-7-14(20)13(17)10-12)18-15(21)4-2-8-19-9-3-5-16(19)22/h6-7,10-11,20H,2-5,8-9H2,1H3,(H,18,21)
• InChIKey: QASLJRSFTVEFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 8.395269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0440938
• LogD (pH = 7.4): 1.0031471
• Log P: 1.0446422
• 摩尔折射率: 80.6412 cm^3
• 极化性: 30.756182 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.49
• LOG S: -1.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6