N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 202866
• 分子式: C26H43NO4
• 平均质量: 433.62392
• 单一同位素质量: 433.31920886
• SMILES: N(C(=O)C)(Cc1cc(c(cc1)OC)OC)CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C26H43NO4/c1-19(2)10-11-26(13-15-31-25(17-26)20(3)4)12-14-27(21(5)28)18-22-8-9-23(29-6)24(16-22)30-7/h8-9,16,19-20,25H,10-15,17-18H2,1-7H3
• InChIKey: KKSMWVZGZWUOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164258776
• PubChem CID: 3742503

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8394384
• LogD (pH = 7.4): 4.8394384
• Log P: 4.8394384
• 摩尔折射率: 126.0109 cm^3
• 极化性: 49.68157 Å^3
• 极化表面积: 48.0 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: Derivatives & analogs of Natural Compounds