2,6-dihydroxy-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase编号: 753105
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: n1c(scc1CN(C(=O)c1c(O)cccc1O)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N2O3S/c1-20(18(23)16-14(21)8-5-9-15(16)22)10-13-11-24-17(19-13)12-6-3-2-4-7-12/h2-9,11,21-22H,10H2,1H3
• InChIKey: YEFDJIFMSRGRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.021322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.452212
• LogD (pH = 7.4): 4.3602886
• Log P: 4.4536157
• 摩尔折射率: 103.292 cm^3
• 极化性: 35.702713 Å^3
• 极化表面积: 73.66 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: 3.26
• LOG S: -3.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4