2-(3,4-dimethoxyphenyl)-N-[5-(2,4-dimethoxyphenyl)pentan-2-yl]acetamide

• ChemBase编号: 188805
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: C(=O)(NC(CCCc1c(cc(cc1)OC)OC)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CCCC(NC(=O)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H31NO5/c1-16(7-6-8-18-10-11-19(26-2)15-21(18)28-4)24-23(25)14-17-9-12-20(27-3)22(13-17)29-5/h9-13,15-16H,6-8,14H2,1-5H3,(H,24,25)
• InChIKey: GWKIOWZYRDVTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-[5-(2,4-dimethoxyphenyl)pentan-2-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[5-(2,4-dimethoxyphenyl)pentan-2-yl]acetamide

登记号

• PubChem SID: 164244715
• PubChem CID: 4434126

理论计算性质

• Acid pKa: 15.174437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7158892
• LogD (pH = 7.4): 3.7158892
• Log P: 3.7158892
• 摩尔折射率: 112.9257 cm^3
• 极化性: 44.01555 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 11
• 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