N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 442260
• 分子式: C16H16ClN3O2S
• 平均质量: 349.83514
• 单一同位素质量: 349.06517545
• SMILES: c1(nc(sc1)C)C(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H16ClN3O2S/c1-10-18-14(9-23-10)16(22)19-12-6-15(21)20(8-12)7-11-4-2-3-5-13(11)17/h2-5,9,12H,6-8H2,1H3,(H,19,22)
• InChIKey: UNGSMFFJYQSFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7874324
• LogD (pH = 7.4): 1.7874354
• Log P: 1.7874355
• 摩尔折射率: 88.8284 cm^3
• 极化性: 33.944847 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: 3.45
• LOG S: -3.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4