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

• ChemBase编号: 221581
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccccc1NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29)
• InChIKey: SXWRLWSWZJRXGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277491
• PubChem CID: 17234058

理论计算性质

• Acid pKa: 10.612021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.171893
• LogD (pH = 7.4): 4.1716433
• Log P: 4.1718965
• 摩尔折射率: 130.787 cm^3
• 极化性: 49.131 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 10
• 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