3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 838226
• 分子式: C20H19ClN2O2S
• 平均质量: 386.89506
• 单一同位素质量: 386.08557654
• SMILES: C(CC(=O)N(Cc1nccs1)C)(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H19ClN2O2S/c1-23(13-19-22-9-10-26-19)20(25)12-17(14-5-4-6-15(24)11-14)16-7-2-3-8-18(16)21/h2-11,17,24H,12-13H2,1H3
• InChIKey: CSUGHXPIKZBLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8734636
• LogD (pH = 7.4): 3.869772
• Log P: 3.873707
• 摩尔折射率: 104.1595 cm^3
• 极化性: 40.184402 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6