N-[(4-hydroxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 548709
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: n1c(c(sc1)CCC(=O)NCc1ccc(cc1)O)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(cc1)O
• InChI: InChI=1S/C14H16N2O2S/c1-10-13(19-9-16-10)6-7-14(18)15-8-11-2-4-12(17)5-3-11/h2-5,9,17H,6-8H2,1H3,(H,15,18)
• InChIKey: AQTAIYQKIOPVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(4-hydroxybenzyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.4890785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8154289
• LogD (pH = 7.4): 1.8122995
• Log P: 1.8158064
• 摩尔折射率: 75.017 cm^3
• 极化性: 28.645689 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: 0.81
• LOG S: -1.33
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5