N-[1-(cyclohex-1-en-1-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 686896
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H24N2OS/c1-10(2)16-18-12(4)14(20-16)15(19)17-11(3)13-8-6-5-7-9-13/h8,10-11H,5-7,9H2,1-4H3,(H,17,19)
• InChIKey: SGEHQOYAQKSSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5399268
• LogD (pH = 7.4): 3.539983
• Log P: 3.539984
• 摩尔折射率: 84.196 cm^3
• 极化性: 31.917837 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: 3.9
• LOG S: -4.66
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4