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

• ChemBase编号: 185520
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1CC(OCC1)(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H31NO3/c1-5-19(22)21(15-17-6-8-18(23-4)9-7-17)12-10-16-11-13-24-20(2,3)14-16/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: RORFEHRCSGKUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-[2-(2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164241430
• PubChem CID: 2877768

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1699543
• LogD (pH = 7.4): 3.169955
• Log P: 3.169955
• 摩尔折射率: 96.9905 cm^3
• 极化性: 37.953655 Å^3
• 极化表面积: 38.77 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

• 分类: Derivatives & analogs of Natural Compounds