N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide

• ChemBase编号: 183399
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: c1(c(ccc(c1)CCNC(=O)CC(Cc1cc(cc(c1)C)C)C)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC(Cc2cc(C)cc(c2)C)C)ccc1OC
• InChI: InChI=1S/C23H31NO3/c1-16-10-17(2)12-20(11-16)13-18(3)14-23(25)24-9-8-19-6-7-21(26-4)22(15-19)27-5/h6-7,10-12,15,18H,8-9,13-14H2,1-5H3,(H,24,25)
• InChIKey: LRBAQNBZJDKANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide

登记号

• PubChem SID: 164239309
• PubChem CID: 3568520

理论计算性质

• Acid pKa: 15.86588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.928518
• LogD (pH = 7.4): 4.928519
• Log P: 4.928519
• 摩尔折射率: 110.2115 cm^3
• 极化性: 42.592854 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 9
• 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