N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 330331
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCc1onc(c1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCc1onc(c1)C
• InChI: InChI=1S/C17H19N5O4/c1-10-5-12(26-22-10)8-18-17-20-13(9-19-21-17)11-6-14(23-2)16(25-4)15(7-11)24-3/h5-7,9H,8H2,1-4H3,(H,18,20,21)
• InChIKey: XQMJPNHYZPJNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582264
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.9218806
• LogD (pH = 7.4): 0.9219528
• Log P: 0.92198133
• 摩尔折射率: 97.4028 cm^3
• 极化性: 36.515724 Å^3
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.86
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 4