4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 567676
• 分子式: C14H23NO2S
• 平均质量: 269.40292
• 单一同位素质量: 269.14494998
• SMILES: s1c(ccc1CC(C)C)CN1CC(O)COCC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCOCC(C1)O)C
• InChI: InChI=1S/C14H23NO2S/c1-11(2)7-13-3-4-14(18-13)9-15-5-6-17-10-12(16)8-15/h3-4,11-12,16H,5-10H2,1-2H3
• InChIKey: WDEFESIDCBZTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-[(5-isobutyl-2-thienyl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30175892
• LogD (pH = 7.4): 2.069236
• Log P: 2.800706
• 摩尔折射率: 75.2575 cm^3
• 极化性: 29.42387 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.11
• LOG S: -2.81
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4