4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

• ChemBase编号: 409005
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(ncn1)CCc1ccncc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: n1ccc(cc1)CCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N4O2/c1(13-5-7-18-8-6-13)4-17-19-12-20-21(17)14-2-3-15-16(11-14)23-10-9-22-15/h2-3,5-8,11-12H,1,4,9-10H2
• InChIKey: MIHYEFJLHKBXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine
• IUPAC传统名: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}pyridine
• 别名: 4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7847095
• LogD (pH = 7.4): 2.064341
• Log P: 2.069978
• 摩尔折射率: 86.1579 cm^3
• 极化性: 33.047775 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.81
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4