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

• ChemBase编号: 673047
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1nncc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H19ClN4O/c1-14-3-9-17(10-4-14)25-12-11-24(2)19-22-18(13-21-23-19)15-5-7-16(20)8-6-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: PSRBCVDFTVFIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-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): 4.6512833
• LogD (pH = 7.4): 4.6513853
• Log P: 4.6513867
• 摩尔折射率: 102.1226 cm^3
• 极化性: 39.17413 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.38
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6