1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 698317
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1oc(cc1)c1ccc(cc1)F)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O3/c20-14-3-1-12(2-4-14)17-8-7-16(25-17)10-21-19(24)13-9-18(23)22(11-13)15-5-6-15/h1-4,7-8,13,15H,5-6,9-11H2,(H,21,24)
• InChIKey: BSRLJIZIYLWQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.086423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3996649
• LogD (pH = 7.4): 1.3996642
• Log P: 1.3996649
• 摩尔折射率: 89.4042 cm^3
• 极化性: 35.343857 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: 1.34
• LOG S: -2.84
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5