{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 586253
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c1(C(=O)N2C(C=CC2)CO)sc(nc1C)C(C)C
• Canonical SMILES: OCC1C=CCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C13H18N2O2S/c1-8(2)12-14-9(3)11(18-12)13(17)15-6-4-5-10(15)7-16/h4-5,8,10,16H,6-7H2,1-3H3
• InChIKey: JRPWJLQHSNVXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: [1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2857296
• LogD (pH = 7.4): 1.2857826
• Log P: 1.2857833
• 摩尔折射率: 72.468 cm^3
• 极化性: 27.054882 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3