1-[2-(4-fluorophenyl)azetidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

• ChemBase编号: 668575
• 分子式: C15H16FN3OS2
• 平均质量: 337.4354432
• 单一同位素质量: 337.07188237
• SMILES: N1(C(CC1)c1ccc(cc1)F)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H16FN3OS2/c1-10-17-18-15(22-10)21-9-7-14(20)19-8-6-13(19)11-2-4-12(16)5-3-11/h2-5,13H,6-9H2,1H3
• InChIKey: UQTNUEDGELVEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)azetidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)azetidin-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• 别名: 2-({3-[2-(4-fluorophenyl)azetidin-1-yl]-3-oxopropyl}thio)-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.250826
• LogD (pH = 7.4): 2.2508283
• Log P: 2.2508283
• 摩尔折射率: 87.9065 cm^3
• 极化性: 32.932648 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.05
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5