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

• ChemBase编号: 349939
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)COc1ccc(cc1)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H23N5O5/c1-29-15-7-9-16(10-8-15)31-14-20(27)22-11-12-26-13-18(24-25-26)21(28)23-17-5-3-4-6-19(17)30-2/h3-10,13H,11-12,14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: XHUDHBSIJWHQHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2606325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7213882
• LogD (pH = 7.4): 1.7213321
• Log P: 1.721389
• 摩尔折射率: 124.762 cm^3
• 极化性: 42.82763 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.54
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 8