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

• ChemBase编号: 756219
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-11(2)17-19-12(3)15(23-17)16(21)18-9-13(20)10-22-14-7-5-4-6-8-14/h11,13-14,20H,4-10H2,1-3H3,(H,18,21)
• InChIKey: NRHIOKXLBBHZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4586537
• LogD (pH = 7.4): 2.4587104
• Log P: 2.4587114
• 摩尔折射率: 91.2794 cm^3
• 极化性: 35.357323 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7