4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 497375
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O3S2/c1-2-23-15-6-5-14(24-15)16(20)19-9-10-22-13-17(21,12-19)11-18-7-3-4-8-18/h5-6,21H,2-4,7-13H2,1H3
• InChIKey: NSYHHLBMZCFYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4737141
• LogD (pH = 7.4): 0.11637436
• Log P: 1.730738
• 摩尔折射率: 99.023 cm^3
• 极化性: 38.40786 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5