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

• ChemBase编号: 499314
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: n1c(scc1C)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1scc(n1)C
• InChI: InChI=1S/C21H22N2O2S/c1-15-14-26-21(23-15)13-22-20(24)12-19(16-6-4-3-5-7-16)17-8-10-18(25-2)11-9-17/h3-11,14,19H,12-13H2,1-2H3,(H,22,24)
• InChIKey: UDQOQEFOXFQOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3231022
• LogD (pH = 7.4): 3.3232484
• Log P: 3.3232505
• 摩尔折射率: 103.5318 cm^3
• 极化性: 40.134556 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.39
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6