N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide

• ChemBase编号: 696920
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H17FN2O3/c1-11-15(6-7-23-11)17(22)19-14-8-16(21)20(10-14)9-12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,19,22)
• InChIKey: XRIKNMBVWOVFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-methyl-3-furamide

理论计算性质

JChem

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.5744505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4981917
• LogD (pH = 7.4): 1.4981917
• Log P: 1.4981917
• 摩尔折射率: 82.626 cm^3
• 极化性: 30.814816 Å^3

Provided by Chembridge

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.29