2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase编号: 594200
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n1c(scc1CCNC(=O)c1c(O)cccc1O)c1ccncc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H15N3O3S/c21-13-2-1-3-14(22)15(13)16(23)19-9-6-12-10-24-17(20-12)11-4-7-18-8-5-11/h1-5,7-8,10,21-22H,6,9H2,(H,19,23)
• InChIKey: HKNRXHOVPIPEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• 别名: 2,6-dihydroxy-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.041907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2447438
• LogD (pH = 7.4): 3.1598482
• Log P: 3.24928
• 摩尔折射率: 100.9378 cm^3
• 极化性: 34.82816 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.33
• LOG S: -3.95
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5