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

• ChemBase编号: 367405
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(OC)cccc1)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-18-10-6-5-7-15(18)13-19(26)21-11-12-25-14-17(23-24-25)20(27)22-16-8-3-2-4-9-16/h2-10,14H,11-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: KCWHSLNNSPWCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1964962
• LogD (pH = 7.4): 2.196478
• Log P: 2.1964965
• 摩尔折射率: 117.0586 cm^3
• 极化性: 39.582294 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -4.51
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7