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

• ChemBase编号: 486173
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O4/c1-29-17-8-6-16(7-9-17)23-21(28)19-14-26(25-24-19)11-10-22-20(27)13-15-4-3-5-18(12-15)30-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: FXVALMQZEOFOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0388248
• LogD (pH = 7.4): 2.0387988
• Log P: 2.0388253
• 摩尔折射率: 123.5218 cm^3
• 极化性: 42.116512 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.24
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7