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

• ChemBase编号: 201654
• 分子式: C22H37NO3
• 平均质量: 363.53408
• 单一同位素质量: 363.27734405
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C22H37NO3/c1-16(2)19(18-10-12-26-22(3,4)14-18)9-11-23-15-17-7-8-20(24-5)21(13-17)25-6/h7-8,13,16,18-19,23H,9-12,14-15H2,1-6H3
• InChIKey: YNIYTXHJCHUJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257564
• PubChem CID: 4437269

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9666554
• LogD (pH = 7.4): 1.8946093
• Log P: 4.164981
• 摩尔折射率: 107.5601 cm^3
• 极化性: 42.64197 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 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