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

• ChemBase编号: 469212
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-11-17(25-12(2)20-11)18(24)21-15-9-16(23)22(10-15)8-7-13-3-5-14(19)6-4-13/h3-6,15H,7-10H2,1-2H3,(H,21,24)
• InChIKey: MVMKPDVZHRCATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4926199
• LogD (pH = 7.4): 1.4927119
• Log P: 1.4927132
• 摩尔折射率: 93.7426 cm^3
• 极化性: 35.343815 Å^3
• 极化表面积: 62.3 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: 3.11
• LOG S: -4.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5