2-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 365994
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(C(=O)NCc2nc(sc2)C)cc(n2cccc2)ccc1O
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C16H15N3O2S/c1-11-18-12(10-22-11)9-17-16(21)14-8-13(4-5-15(14)20)19-6-2-3-7-19/h2-8,10,20H,9H2,1H3,(H,17,21)
• InChIKey: BCVZHZAKUVKASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.270818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.942251
• LogD (pH = 7.4): 2.9375322
• Log P: 2.943318
• 摩尔折射率: 95.5059 cm^3
• 极化性: 32.718662 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4