N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(4-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 745096
• 分子式: C22H23FN2OS
• 平均质量: 382.4942232
• 单一同位素质量: 382.15151259
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1nc(c(s1)C)C
• InChI: InChI=1S/C22H23FN2OS/c1-15-16(2)27-22(25-15)12-13-24-21(26)14-20(17-6-4-3-5-7-17)18-8-10-19(23)11-9-18/h3-11,20H,12-14H2,1-2H3,(H,24,26)
• InChIKey: PZBXCCYPOISITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5053277
• LogD (pH = 7.4): 4.5064826
• Log P: 4.5064974
• 摩尔折射率: 107.0407 cm^3
• 极化性: 40.873817 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.39
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7