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

• ChemBase编号: 670391
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)CCc1ccc(cc1)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C22H25N5O4/c1-30-17-10-7-16(8-11-17)9-12-21(28)23-13-14-27-15-19(25-26-27)22(29)24-18-5-3-4-6-20(18)31-2/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: XKCCKSZFLUBOES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.26103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.483393
• LogD (pH = 7.4): 2.4833372
• Log P: 2.483394
• 摩尔折射率: 128.1228 cm^3
• 极化性: 43.955105 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.47
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8