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

• ChemBase编号: 411696
• 分子式: C16H18ClFN2OS
• 平均质量: 340.8433232
• 单一同位素质量: 340.08124011
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H18ClFN2OS/c1-9(2)16-20-10(3)14(22-16)15(21)19-8-7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,21)
• InChIKey: MDLYXAKHBPWGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0965743
• LogD (pH = 7.4): 4.0966315
• Log P: 4.0966325
• 摩尔折射率: 87.648 cm^3
• 极化性: 33.045982 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5