4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepan-4-ol

• ChemBase编号: 516259
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-3-5-16(6-4-15)18-17(23-11-12-26-19(23)21-18)13-22-9-2-7-20(25,14-24)8-10-22/h3-6,11-12,24-25H,2,7-10,13-14H2,1H3
• InChIKey: GKJCYWADUFAZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-azepanol

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): -0.5563738
• LogD (pH = 7.4): 1.2044009
• Log P: 2.2702346
• 摩尔折射率: 116.2888 cm^3
• 极化性: 41.449062 Å^3
• 极化表面积: 61.0 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: 2.94
• LOG S: -3.41
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4