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

• ChemBase编号: 202441
• 分子式: C25H41NO3
• 平均质量: 403.59794
• 单一同位素质量: 403.30864418
• SMILES: N(C(=O)C)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C25H41NO3/c1-19(2)11-12-25(14-16-29-24(17-25)20(3)4)13-15-26(21(5)27)18-22-7-9-23(28-6)10-8-22/h7-10,19-20,24H,11-18H2,1-6H3
• InChIKey: MUPWDPMVVFJZEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258351
• PubChem CID: 3487095

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9971094
• LogD (pH = 7.4): 4.99711
• Log P: 4.99711
• 摩尔折射率: 119.5477 cm^3
• 极化性: 47.170227 Å^3
• 极化表面积: 38.77 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