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

• ChemBase编号: 426022
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: n1nc(c(s1)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1snnc1C
• InChI: InChI=1S/C19H18FN3OS/c1-13-18(25-23-22-13)12-21-19(24)11-17(14-5-3-2-4-6-14)15-7-9-16(20)10-8-15/h2-10,17H,11-12H2,1H3,(H,21,24)
• InChIKey: FPTNRGICBNVTNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.6128416
• Log P: 3.6128416
• 摩尔折射率: 96.8317 cm^3
• 极化性: 36.44567 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.296315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6128407

Provided by Chembridge

• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1