4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 427325
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O2/c1-10-7-13(20-11(2)19-10)16-17-9-18-21(16)12-3-4-14-15(8-12)23-6-5-22-14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: ISDPLVMIUOZJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8961118
• LogD (pH = 7.4): 1.8964897
• Log P: 1.8964946
• 摩尔折射率: 95.161 cm^3
• 极化性: 32.850025 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.81
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 2