3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 478947
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: n1c(csc1C)CNC(=O)CCc1c(O)cccc1
• Canonical SMILES: O=C(NCc1csc(n1)C)CCc1ccccc1O
• InChI: InChI=1S/C14H16N2O2S/c1-10-16-12(9-19-10)8-15-14(18)7-6-11-4-2-3-5-13(11)17/h2-5,9,17H,6-8H2,1H3,(H,15,18)
• InChIKey: CXSRXMRVDFTZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.36589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7554802
• LogD (pH = 7.4): 1.7518761
• Log P: 1.7565334
• 摩尔折射率: 74.4059 cm^3
• 极化性: 28.64826 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5