6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 760474
• 分子式: C15H13ClN4O2S
• 平均质量: 348.80732
• 单一同位素质量: 348.04477436
• SMILES: n12c(sc(n2)Cc2c(cc3c(c2)OCCO3)Cl)nnc1C1CC1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H13ClN4O2S/c16-10-7-12-11(21-3-4-22-12)5-9(10)6-13-19-20-14(8-1-2-8)17-18-15(20)23-13/h5,7-8H,1-4,6H2
• InChIKey: BYRHCFOUQDUDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.799686
• LogD (pH = 7.4): 2.799688
• Log P: 2.7996883
• 摩尔折射率: 108.59 cm^3
• 极化性: 32.61417 Å^3
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5