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

• ChemBase编号: 202248
• 分子式: C24H41NO3
• 平均质量: 391.58724
• 单一同位素质量: 391.30864418
• SMILES: c1(c(ccc(c1)CNCCC1(CC(OCC1)C(C)C)CCC(C)C)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C24H41NO3/c1-18(2)9-10-24(12-14-28-23(16-24)19(3)4)11-13-25-17-20-7-8-21(26-5)22(15-20)27-6/h7-8,15,18-19,23,25H,9-14,16-17H2,1-6H3
• InChIKey: YCXDERKKAKONGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258158
• PubChem CID: 4301541

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.028074
• LogD (pH = 7.4): 2.929466
• Log P: 5.2294965
• 摩尔折射率: 116.445 cm^3
• 极化性: 46.330845 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 11
• 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