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

• ChemBase编号: 679487
• 分子式: C20H19ClN2O2S
• 平均质量: 386.89506
• 单一同位素质量: 386.08557654
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(Cc1nccs1)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H19ClN2O2S/c1-23(13-19-22-8-9-26-19)20(25)12-18(14-4-2-6-16(21)10-14)15-5-3-7-17(24)11-15/h2-11,18,24H,12-13H2,1H3
• InChIKey: LLYBEWHIZQGQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8734636
• LogD (pH = 7.4): 3.8697734
• Log P: 3.873707
• 摩尔折射率: 104.1595 cm^3
• 极化性: 40.18122 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: -5.65
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6