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

• ChemBase编号: 511540
• 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)CCc1cc(OC)ccc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCCn1nnc(c1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C22H25N5O4/c1-30-18-7-3-5-16(13-18)9-10-21(28)23-11-12-27-15-20(25-26-27)22(29)24-17-6-4-8-19(14-17)31-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: ISEUUIYZTVFXQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4305315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4833932
• LogD (pH = 7.4): 2.4833555
• Log P: 2.483394
• 摩尔折射率: 128.1228 cm^3
• 极化性: 43.953835 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: 1.78
• LOG S: -4.52
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8