1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 699855
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C12H11N3O4/c16-12(17)9-6-15(14-13-9)5-8-7-18-10-3-1-2-4-11(10)19-8/h1-4,6,8H,5,7H2,(H,16,17)
• InChIKey: SHFPZSDMEQUBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.024323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.002264
• LogD (pH = 7.4): -2.0333748
• Log P: 1.4382837
• 摩尔折射率: 74.9192 cm^3
• 极化性: 24.390856 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.85
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 3