methyl 4-({[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate

• ChemBase编号: 692357
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H18N4O3/c1-25-16-5-3-4-15(10-16)17-12-21-23-19(22-17)20-11-13-6-8-14(9-7-13)18(24)26-2/h3-10,12H,11H2,1-2H3,(H,20,22,23)
• InChIKey: UFMZYSOCLYQOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.886387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8247883
• LogD (pH = 7.4): 2.8248816
• Log P: 2.8248842
• 摩尔折射率: 100.5907 cm^3
• 极化性: 38.115963 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.7
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5