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

• ChemBase编号: 721910
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: n1nc(sc1CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C20H20FN3OS/c1-14-23-24-20(26-14)11-12-22-19(25)13-17(15-7-3-2-4-8-15)16-9-5-6-10-18(16)21/h2-10,17H,11-13H2,1H3,(H,22,25)
• InChIKey: TZJIQSVTIPXUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9685814
• LogD (pH = 7.4): 2.9685843
• Log P: 2.9685843
• 摩尔折射率: 101.9564 cm^3
• 极化性: 38.270256 Å^3
• 极化表面积: 54.88 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: 2.79
• LOG S: -4.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7