N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpentanamido)benzamide

• ChemBase编号: 221479
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(c(NC(=O)CCC(C)C)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)CCC(C)C)ccc1OC
• InChI: InChI=1S/C23H30N2O4/c1-16(2)9-12-22(26)25-19-8-6-5-7-18(19)23(27)24-14-13-17-10-11-20(28-3)21(15-17)29-4/h5-8,10-11,15-16H,9,12-14H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: DHEUWRHHLKJHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpentanamido)benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpentanamido)benzamide

登记号

• PubChem SID: 164277389
• PubChem CID: 17714848

理论计算性质

• Acid pKa: 12.649954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5097566
• LogD (pH = 7.4): 4.509754
• Log P: 4.5097566
• 摩尔折射率: 115.5676 cm^3
• 极化性: 43.719364 Å^3
• 极化表面积: 76.66 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