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

• ChemBase编号: 185397
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: N(C(=O)C)(Cc1ccc(N(C)C)cc1)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H38N2O2/c1-22(30)29(20-24-11-13-25(14-12-24)28(4)5)17-15-27(16-18-31-26(2,3)21-27)19-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3
• InChIKey: SUKYGHHMICKDFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241307
• PubChem CID: 4663220

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.525368
• LogD (pH = 7.4): 4.6123247
• Log P: 4.613554
• 摩尔折射率: 129.5001 cm^3
• 极化性: 49.8034 Å^3
• 极化表面积: 32.78 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

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds