N-[3-(cyclohexyloxy)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 547398
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCCCOC1CCCCC1)C
• InChI: InChI=1S/C17H28N2O2S/c1-12(2)17-19-13(3)15(22-17)16(20)18-10-7-11-21-14-8-5-4-6-9-14/h12,14H,4-11H2,1-3H3,(H,18,20)
• InChIKey: JYCXGEILUBKAJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1489482
• LogD (pH = 7.4): 3.1490054
• Log P: 3.1490061
• 摩尔折射率: 90.1823 cm^3
• 极化性: 34.708557 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.44
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7