N-(2-methoxyphenyl)-1-{2-[(4-methoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 491804
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(nnn(c1)CCNC(=O)c1ccc(cc1)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H21N5O4/c1-28-15-9-7-14(8-10-15)19(26)21-11-12-25-13-17(23-24-25)20(27)22-16-5-3-4-6-18(16)29-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: NXMMMWDUZNKCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-1-{2-[(4-methoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-1-{2-[(4-methoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-methoxybenzoyl)amino]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.261067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0586588
• LogD (pH = 7.4): 2.058603
• Log P: 2.0586598
• 摩尔折射率: 119.4704 cm^3
• 极化性: 40.074642 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -4.47
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6