1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-methylazepan-4-ol

• ChemBase编号: 461718
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: s1c(ccc1C#CCO)CN1CCC(O)(CCC1)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C15H21NO2S/c1-15(18)7-3-9-16(10-8-15)12-14-6-5-13(19-14)4-2-11-17/h5-6,17-18H,3,7-12H2,1H3
• InChIKey: MNDOMMSWXATMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-methylazepan-4-ol
• IUPAC传统名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-methylazepan-4-ol
• 别名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4-methylazepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.968909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3756822
• LogD (pH = 7.4): 0.2536737
• Log P: 1.7824565
• 摩尔折射率: 76.7296 cm^3
• 极化性: 30.174118 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 1.7
• LOG S: -1.68
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4