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

• ChemBase编号: 415132
• 分子式: C16H16FN3O2S
• 平均质量: 333.3805432
• 单一同位素质量: 333.09472599
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1scnc1C
• InChI: InChI=1S/C16H16FN3O2S/c1-10-15(23-9-18-10)16(22)19-13-6-14(21)20(8-13)7-11-2-4-12(17)5-3-11/h2-5,9,13H,6-8H2,1H3,(H,19,22)
• InChIKey: QATJGNCNHGEURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0809726
• LogD (pH = 7.4): 1.0809869
• Log P: 1.0809873
• 摩尔折射率: 84.5469 cm^3
• 极化性: 31.76694 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4