{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 220964
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C1(OCCC(C1)NCCNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCNC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-15(2)23-18-7-5-16(6-8-18)14-20-10-11-21-17-9-12-22-19(3,4)13-17/h5-8,15,17,20-21H,9-14H2,1-4H3
• InChIKey: FXXHGDDOKWKSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2,2-dimethyloxan-4-yl)amino]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {2-[(2,2-dimethyloxan-4-yl)amino]ethyl}[(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164276874
• PubChem CID: 42648706

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8348264
• LogD (pH = 7.4): 0.08578143
• Log P: 2.4412408
• 摩尔折射率: 95.1935 cm^3
• 极化性: 37.97336 Å^3
• 极化表面积: 42.52 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