4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase编号: 491493
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(scc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C22H25N3O2S/c1-22(2,27)11-7-16-3-5-17(6-4-16)20(26)24-14-10-19-15-28-21(25-19)18-8-12-23-13-9-18/h3-6,8-9,12-13,15,27H,7,10-11,14H2,1-2H3,(H,24,26)
• InChIKey: KSFZZRRKLDSGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.979394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2161424
• LogD (pH = 7.4): 3.2194006
• Log P: 3.2194424
• 摩尔折射率: 122.2049 cm^3
• 极化性: 43.338524 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.64
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 8