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

• ChemBase编号: 202820
• 分子式: C27H39NO4
• 平均质量: 441.60286
• 单一同位素质量: 441.28790873
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)c1ccccc1OC
• InChI: InChI=1S/C27H39NO4/c1-6-31-24-12-11-21(17-25(24)30-5)19-28-15-13-27(14-16-32-26(18-27)20(2)3)22-9-7-8-10-23(22)29-4/h7-12,17,20,26,28H,6,13-16,18-19H2,1-5H3
• InChIKey: OHZCFVVRZGMNSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258730
• PubChem CID: 3565884

理论计算性质

• LogD (pH = 7.4): 2.6619766
• Log P: 4.941712
• 摩尔折射率: 129.4002 cm^3
• 极化性: 50.99286 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7423878

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds