4-(hydroxymethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]azepan-4-ol

• ChemBase编号: 712410
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C14H21NO4S/c1-19-9-11-3-4-12(20-11)13(17)15-7-2-5-14(18,10-16)6-8-15/h3-4,16,18H,2,5-10H2,1H3
• InChIKey: ZDAIKNSRSJWRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26142472
• LogD (pH = 7.4): 0.26142457
• Log P: 0.26142475
• 摩尔折射率: 77.7217 cm^3
• 极化性: 29.69148 Å^3
• 极化表面积: 70.0 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: -0.46
• LOG S: -0.99
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4