N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 184780
• 分子式: C26H35NO3
• 平均质量: 409.561
• 单一同位素质量: 409.26169399
• SMILES: N(C(=O)C)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H35NO3/c1-21(28)27(19-23-10-12-24(29-4)13-11-23)16-14-26(15-17-30-25(2,3)20-26)18-22-8-6-5-7-9-22/h5-13H,14-20H2,1-4H3
• InChIKey: FTNJPIBIZVZHFX-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-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164240690
• PubChem CID: 2877765

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3478384
• LogD (pH = 7.4): 4.347839
• Log P: 4.347839
• 摩尔折射率: 121.5347 cm^3
• 极化性: 47.485394 Å^3
• 极化表面积: 38.77 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds