2-(3-fluoro-4-hydroxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 549337
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(c(cc1)O)F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H21FN2O3/c24-20-10-15(8-9-21(20)27)11-22(28)25-18-12-23(29)26(14-18)13-17-6-3-5-16-4-1-2-7-19(16)17/h1-10,18,27H,11-14H2,(H,25,28)
• InChIKey: MVBWLDCATQLBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.406911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8239279
• LogD (pH = 7.4): 2.7840133
• Log P: 2.8244617
• 摩尔折射率: 107.4454 cm^3
• 极化性: 42.248802 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5