N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 221521
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)c2cccnc2)ccc1OC
• InChI: InChI=1S/C23H23N3O4/c1-29-20-10-9-16(14-21(20)30-2)11-13-25-23(28)18-7-3-4-8-19(18)26-22(27)17-6-5-12-24-15-17/h3-10,12,14-15H,11,13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: TWHNBFUWWYIUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide

登记号

• PubChem SID: 164277431
• PubChem CID: 17714830

理论计算性质

• Acid pKa: 10.04535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2656133
• LogD (pH = 7.4): 3.2685833
• Log P: 3.2695663
• 摩尔折射率: 115.7037 cm^3
• 极化性: 43.189552 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds