[(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine

• ChemBase编号: 186986
• 分子式: C26H37NO4
• 平均质量: 427.57628
• 单一同位素质量: 427.27225867
• SMILES: c1(C(C2CC(OCC2)(C)C)CCNCc2cc(c(cc2)OC)OC)c(OC)cccc1
• Canonical SMILES: COc1cc(CNCCC(c2ccccc2OC)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3
• InChIKey: IGJZWRNLGLPQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine

登记号

• PubChem SID: 164242896
• PubChem CID: 3147831

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2130522
• LogD (pH = 7.4): 2.1560543
• Log P: 4.409526
• 摩尔折射率: 124.9687 cm^3
• 极化性: 49.15021 Å^3
• 极化表面积: 48.95 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