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

• ChemBase编号: 203013
• 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)(CC)C)CCC(C)C)OC)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(c(c1)OC)OC)CCC(C)C
• InChI: InChI=1S/C24H41NO3/c1-7-23(4)18-24(13-15-28-23,11-10-19(2)3)12-14-25-17-20-8-9-21(26-5)22(16-20)27-6/h8-9,16,19,25H,7,10-15,17-18H2,1-6H3
• InChIKey: DRYXFCZAYHEIFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258923
• PubChem CID: 5132173

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9436786
• LogD (pH = 7.4): 2.8450763
• Log P: 5.1451
• 摩尔折射率: 116.6116 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