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

• ChemBase编号: 203609
• 分子式: C25H43NO3
• 平均质量: 405.61382
• 单一同位素质量: 405.32429424
• SMILES: c1(c(ccc(c1)CNCCC1(CC(OCC1)C(C)C)CCC(C)C)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C25H43NO3/c1-7-28-22-9-8-21(16-23(22)27-6)18-26-14-12-25(11-10-19(2)3)13-15-29-24(17-25)20(4)5/h8-9,16,19-20,24,26H,7,10-15,17-18H2,1-6H3
• InChIKey: KNNBNGASMJWSSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259519
• PubChem CID: 3413432

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3850222
• LogD (pH = 7.4): 3.2876568
• Log P: 5.586304
• 摩尔折射率: 121.1936 cm^3
• 极化性: 48.175404 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds