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

• ChemBase编号: 334475
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2S/c1-2-3-17-22-16(12-26-17)19(25)21-15-10-18(24)23(11-15)9-8-13-4-6-14(20)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,21,25)
• InChIKey: VZSHWYUULDCWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7598562
• LogD (pH = 7.4): 2.7598584
• Log P: 2.7598584
• 摩尔折射率: 98.2229 cm^3
• 极化性: 37.24817 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7