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

• ChemBase编号: 547009
• 分子式: C15H16FN3O2S
• 平均质量: 321.3698432
• 单一同位素质量: 321.09472599
• SMILES: n1nc(sc1CCNC(=O)CCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(CCC(=O)c1ccc(cc1)F)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H16FN3O2S/c1-10-18-19-15(22-10)8-9-17-14(21)7-6-13(20)11-2-4-12(16)5-3-11/h2-5H,6-9H2,1H3,(H,17,21)
• InChIKey: QXHVRKICCLVCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8479516
• LogD (pH = 7.4): 0.84795445
• Log P: 0.8479546
• 摩尔折射率: 82.7003 cm^3
• 极化性: 30.676178 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.23
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 7