1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(methoxymethyl)cyclobutyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 825409
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCCO2)cc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1ccc2c(c1)OCCO2)CCSC
• InChI: InChI=1S/C19H25N3O3S/c1-23-13-19(7-3-8-19)18-20-17(6-11-26-2)21-22(18)14-4-5-15-16(12-14)25-10-9-24-15/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: WRJKTLDDBULYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(methoxymethyl)cyclobutyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(methoxymethyl)cyclobutyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(methoxymethyl)cyclobutyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4885266
• LogD (pH = 7.4): 3.4885957
• Log P: 3.4885967
• 摩尔折射率: 103.7246 cm^3
• 极化性: 40.27105 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7