6-[1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 737732
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n12c(sc(n1)C(Oc1cc(cc(c1)C)C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C(Oc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C16H20N4OS/c1-5-6-14-17-18-16-20(14)19-15(22-16)12(4)21-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3
• InChIKey: RNXJDCCROVSQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-[1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-[1-(3,5-dimethylphenoxy)ethyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3259873
• LogD (pH = 7.4): 4.32599
• Log P: 4.32599
• 摩尔折射率: 110.473 cm^3
• 极化性: 33.174335 Å^3
• 极化表面积: 52.31 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.11
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 5