4-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]azepan-4-ol

• ChemBase编号: 398192
• 分子式: C13H21NO2S
• 平均质量: 255.37634
• 单一同位素质量: 255.12929992
• SMILES: c1(c(ccs1)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C13H21NO2S/c1-11-3-8-17-12(11)9-14-6-2-4-13(16,10-15)5-7-14/h3,8,15-16H,2,4-7,9-10H2,1H3
• InChIKey: WRQYZVSVMCVZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3-methyl-2-thienyl)methyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9209583
• LogD (pH = 7.4): -0.50345486
• Log P: 1.4100343
• 摩尔折射率: 71.0826 cm^3
• 极化性: 27.510395 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -0.69
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3