1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 650117
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12C(c3n(ncn3)c3cc4c(OCCO4)cc3)CCCCn1nnn2
• Canonical SMILES: C1CCn2c(C(C1)c1ncnn1c1ccc3c(c1)OCCO3)nnn2
• InChI: InChI=1S/C16H17N7O2/c1-2-6-22-16(19-20-21-22)12(3-1)15-17-10-18-23(15)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10,12H,1-3,6-8H2
• InChIKey: SGKYNVDEGAYHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• 别名: 9-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5586374
• LogD (pH = 7.4): 1.5586827
• Log P: 1.5586833
• 摩尔折射率: 102.7125 cm^3
• 极化性: 33.861794 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 2