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

• ChemBase编号: 476233
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H23N5O5/c1-29-15-7-4-6-14(12-15)23-21(28)17-13-26(25-24-17)11-10-22-20(27)16-8-5-9-18(30-2)19(16)31-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: BCCUWTFEIWHDJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.428817
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.900988
• LogD (pH = 7.4): 1.90095
• Log P: 1.9009886
• 摩尔折射率: 125.9336 cm^3
• 极化性: 42.62037 Å^3
• 极化表面积: 116.6 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: 8
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.55
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6