2-(dimethyl-1,3-thiazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 362965
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1(CC(=O)N2CC(COCC2)CO)sc(nc1C)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H20N2O3S/c1-9-12(19-10(2)14-9)5-13(17)15-3-4-18-8-11(6-15)7-16/h11,16H,3-8H2,1-2H3
• InChIKey: AFTJPJHFGIQDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: {4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55962604
• LogD (pH = 7.4): -0.5577696
• Log P: -0.5577459
• 摩尔折射率: 72.9301 cm^3
• 极化性: 28.224945 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.55
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3