N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 740178
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2sc(nc2c2ccccc2)C)ccc1O
• InChI: InChI=1S/C19H18N2O3S/c1-12-21-17(14-6-4-3-5-7-14)18(25-12)19(23)20-11-13-8-9-15(22)16(10-13)24-2/h3-10,22H,11H2,1-2H3,(H,20,23)
• InChIKey: DMPNEOWXCJTEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.258141
• LogD (pH = 7.4): 3.2568958
• Log P: 3.2581713
• 摩尔折射率: 97.2872 cm^3
• 极化性: 38.215286 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5