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

• ChemBase编号: 841714
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N1(C(=O)CC(NC(=O)c2c(cco2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1occc1C
• InChI: InChI=1S/C18H19FN2O3/c1-12-7-9-24-17(12)18(23)20-15-10-16(22)21(11-15)8-6-13-2-4-14(19)5-3-13/h2-5,7,9,15H,6,8,10-11H2,1H3,(H,20,23)
• InChIKey: DELJKZTZBHAOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.64728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.020714
• LogD (pH = 7.4): 2.020714
• Log P: 2.020714
• 摩尔折射率: 87.15 cm^3
• 极化性: 32.64584 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5