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

• ChemBase编号: 185094
• 分子式: C27H37NO3
• 平均质量: 423.58758
• 单一同位素质量: 423.27734405
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37NO3/c1-5-25(29)28(20-23-11-13-24(30-4)14-12-23)17-15-27(16-18-31-26(2,3)21-27)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3
• InChIKey: NLAFNXIXZAWYRM-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]propanamide
• IUPAC传统名: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164241004
• PubChem CID: 2877794

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.048374
• LogD (pH = 7.4): 5.0483747
• Log P: 5.0483747
• 摩尔折射率: 126.1616 cm^3
• 极化性: 49.32993 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 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