5-(1-benzofuran-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 435718
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1nncc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-15-7-9-17(10-8-15)26-12-11-25(2)21-23-18(14-22-24-21)20-13-16-5-3-4-6-19(16)27-20/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: QQHMGIWOFIYKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1264625
• LogD (pH = 7.4): 4.1264668
• Log P: 4.1264668
• 摩尔折射率: 106.0364 cm^3
• 极化性: 41.738197 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.41
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6