{4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 394853
• 分子式: C13H19NO3S2
• 平均质量: 301.42486
• 单一同位素质量: 301.08063547
• SMILES: c1(C(=O)N2CC(COCC2)CO)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C13H19NO3S2/c1-2-18-12-4-3-11(19-12)13(16)14-5-6-17-9-10(7-14)8-15/h3-4,10,15H,2,5-9H2,1H3
• InChIKey: JQTILXRWHAMEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[5-(ethylthio)-2-thienyl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.376546
• LogD (pH = 7.4): 1.3765461
• Log P: 1.3765461
• 摩尔折射率: 78.4605 cm^3
• 极化性: 30.264912 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4