N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 640354
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc(no1)O)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCc1onc(c1)O
• InChI: InChI=1S/C18H20FN3O4/c19-13-3-1-12(2-4-13)7-8-22-11-14(9-18(22)25)20-16(23)6-5-15-10-17(24)21-26-15/h1-4,10,14H,5-9,11H2,(H,20,23)(H,21,24)
• InChIKey: LCSJFXAFBASSBY-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-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.9695077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1660382
• LogD (pH = 7.4): -0.04448353
• Log P: 1.2913114
• 摩尔折射率: 92.1382 cm^3
• 极化性: 34.566578 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7