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

• ChemBase编号: 617752
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H18N2O2S/c1-13(18-20-10-11-24-18)21(2)19(23)16-5-3-4-15(12-16)14-6-8-17(22)9-7-14/h3-13,22H,1-2H3
• InChIKey: AMAWKRPAMGECOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 4'-hydroxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6399088
• LogD (pH = 7.4): 3.6386042
• Log P: 3.6400948
• 摩尔折射率: 95.6888 cm^3
• 极化性: 37.598335 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.78
• LOG S: -3.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4