1-[2-(2-methoxy-2-phenylacetamido)ethyl]-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 575319
• 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)C(c1ccccc1)OC)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCCn1nnc(c1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O4/c1-29-17-10-6-9-16(13-17)23-20(27)18-14-26(25-24-18)12-11-22-21(28)19(30-2)15-7-4-3-5-8-15/h3-10,13-14,19H,11-12H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: HGSNVBAZBFHHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.430175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.124464
• LogD (pH = 7.4): 2.1244261
• Log P: 2.1244645
• 摩尔折射率: 123.148 cm^3
• 极化性: 42.12953 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: 1.61
• LOG S: -4.03
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7