N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 649882
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1cc(OCC)ccc1)CCO)c2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H20N4O3/c1-2-25-15-5-3-4-13(10-15)12-22(8-9-23)18(24)14-6-7-16-17(11-14)20-21-19-16/h3-7,10-11,23H,2,8-9,12H2,1H3,(H,19,20,21)
• InChIKey: JZWYCKLZVWYTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.204032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8319446
• LogD (pH = 7.4): 1.7711039
• Log P: 1.8327824
• 摩尔折射率: 95.0466 cm^3
• 极化性: 36.69801 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7