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

• ChemBase编号: 795360
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-26-17-10-14(11-18(27-2)19(17)28-3)16-12-23-25-20(24-16)22-9-8-13-4-6-15(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,22,24,25)
• InChIKey: CVTHEBNMLWLHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.762624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3986566
• LogD (pH = 7.4): 3.398769
• Log P: 3.3987706
• 摩尔折射率: 111.0516 cm^3
• 极化性: 42.367695 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.47
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 5