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

• ChemBase编号: 445943
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(c1nncc(n1)c1ccccc1C)C)C
• InChI: InChI=1S/C20H22N4O/c1-14-9-5-6-10-16(14)18-13-21-23-20(22-18)24(3)15(2)17-11-7-8-12-19(17)25-4/h5-13,15H,1-4H3
• InChIKey: XSGDCTWWTPKEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-(2-methylphenyl)-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): 4.386577
• LogD (pH = 7.4): 4.386668
• Log P: 4.386669
• 摩尔折射率: 102.2602 cm^3
• 极化性: 39.180904 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.26
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4