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

• ChemBase编号: 761252
• 分子式: C12H18N2O3S2
• 平均质量: 302.41292
• 单一同位素质量: 302.07588445
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C12H18N2O3S2/c1-9-7-18-12(13-9)19-8-11(16)14-2-3-17-6-10(4-14)5-15/h7,10,15H,2-6,8H2,1H3
• InChIKey: MBIJXDFFAIVODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0280782
• LogD (pH = 7.4): 0.028117714
• Log P: 0.028118223
• 摩尔折射率: 75.8621 cm^3
• 极化性: 29.556797 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4