4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol

• ChemBase编号: 357940
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(ncc(s1)CN1CCC(O)(CO)CCC1)c1c(C)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-14-5-2-3-6-16(14)17-19-11-15(23-17)12-20-9-4-7-18(22,13-21)8-10-20/h2-3,5-6,11,21-22H,4,7-10,12-13H2,1H3
• InChIKey: CUZLVTQBTJSJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5509475
• LogD (pH = 7.4): 1.2025751
• Log P: 2.3131554
• 摩尔折射率: 104.2868 cm^3
• 极化性: 36.908623 Å^3
• 极化表面积: 56.59 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: 2.08
• LOG S: -2.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4