N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}acetamide

• ChemBase编号: 185422
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)C)Cc1ccc(N(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-21(29)28(19-22-11-13-24(14-12-22)27(4)5)17-15-26(23-9-7-6-8-10-23)16-18-30-25(2,3)20-26/h6-14H,15-20H2,1-5H3
• InChIKey: IWHXLLSJJIZVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}acetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}acetamide

登记号

• PubChem SID: 164241332
• PubChem CID: 2877802

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0807996
• LogD (pH = 7.4): 4.167756
• Log P: 4.1689854
• 摩尔折射率: 124.8991 cm^3
• 极化性: 48.03507 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds