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

• ChemBase编号: 200795
• 分子式: C21H35NO2
• 平均质量: 333.5081
• 单一同位素质量: 333.26677937
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C21H35NO2/c1-16(2)20(18-11-13-24-21(3,4)14-18)10-12-22-15-17-6-8-19(23-5)9-7-17/h6-9,16,18,20,22H,10-15H2,1-5H3
• InChIKey: FGCOYXVIXSZYRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256705
• PubChem CID: 4303224

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1125829
• LogD (pH = 7.4): 1.9284298
• Log P: 4.3226523
• 摩尔折射率: 101.0969 cm^3
• 极化性: 40.141335 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 8
• 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