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

• ChemBase编号: 187210
• 分子式: C25H35NO2
• 平均质量: 381.5509
• 单一同位素质量: 381.26677937
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H35NO2/c1-20(2)28-23-12-10-21(11-13-23)18-26-16-14-25(22-8-6-5-7-9-22)15-17-27-24(3,4)19-25/h5-13,20,26H,14-19H2,1-4H3
• InChIKey: AQHXOJGUVWTVFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243120
• PubChem CID: 2901594

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.853688
• LogD (pH = 7.4): 2.6354582
• Log P: 5.066711
• 摩尔折射率: 116.5352 cm^3
• 极化性: 45.99666 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds