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

• ChemBase编号: 189692
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1(c(ccc(c1)CCNC(=O)CC(Cc1ccc(cc1)OC)C)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(CC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H29NO4/c1-16(13-17-5-8-19(25-2)9-6-17)14-22(24)23-12-11-18-7-10-20(26-3)21(15-18)27-4/h5-10,15-16H,11-14H2,1-4H3,(H,23,24)
• InChIKey: SGVJIEYGXTVPAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245602
• PubChem CID: 3694711

理论计算性质

• Acid pKa: 15.450763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.744004
• LogD (pH = 7.4): 3.7440045
• Log P: 3.7440045
• 摩尔折射率: 106.5923 cm^3
• 极化性: 41.57228 Å^3
• 极化表面积: 56.79 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: Rare Derivatives of Natural Compounds