1-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 353146
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: c1(scc(c1)CN1CCC(O)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H21NO3S/c1-11(17)13-7-12(9-19-13)8-15-5-2-3-14(18,10-16)4-6-15/h7,9,16,18H,2-6,8,10H2,1H3
• InChIKey: ZDLYRAPZHHVSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.801525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.37592
• LogD (pH = 7.4): 0.18552414
• Log P: 0.45426044
• 摩尔折射率: 76.4442 cm^3
• 极化性: 29.523256 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: 0.06
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4