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

• ChemBase编号: 550717
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-2-3-17-16(11-21-26-17)19(25)22-15-10-18(24)23(12-15)9-8-13-4-6-14(20)7-5-13/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,22,25)
• InChIKey: XAWQDCZYJLFPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9782435
• LogD (pH = 7.4): 1.9782435
• Log P: 1.978244
• 摩尔折射率: 95.4346 cm^3
• 极化性: 35.46338 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.47
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7