N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 771141
• 分子式: C15H16ClFN2OS
• 平均质量: 326.8167432
• 单一同位素质量: 326.06559004
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H16ClFN2OS/c1-8(2)15-19-9(3)13(21-15)14(20)18-7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,20)
• InChIKey: ADDRTXMUVRKRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1536875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8079138
• LogD (pH = 7.4): 3.8079698
• Log P: 3.8079712
• 摩尔折射率: 82.893 cm^3
• 极化性: 31.219286 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.46
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4