5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 679246
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1c(nncc1c1cc(Cl)ccc1)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H17ClN4O2/c20-14-5-3-4-13(10-14)16-11-22-24-19(23-16)21-9-8-15-12-25-17-6-1-2-7-18(17)26-15/h1-7,10-11,15H,8-9,12H2,(H,21,23,24)
• InChIKey: BMPYHEMJCIDJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.816529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2931159
• LogD (pH = 7.4): 3.2932286
• Log P: 3.2932303
• 摩尔折射率: 101.8764 cm^3
• 极化性: 39.198116 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.59
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5