3-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 334103
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C23H26N2O2S/c1-17-22(28-16-24-17)13-14-25(2)23(26)15-21(18-7-5-4-6-8-18)19-9-11-20(27-3)12-10-19/h4-12,16,21H,13-15H2,1-3H3
• InChIKey: RPENOKYDZCFADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.894533
• LogD (pH = 7.4): 3.8948567
• Log P: 3.8948607
• 摩尔折射率: 113.751 cm^3
• 极化性: 43.818306 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.42
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8