N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 185813
• 分子式: C28H39NO4
• 平均质量: 453.61356
• 单一同位素质量: 453.28790873
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)CCC(C1CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H39NO4/c1-6-27(30)29(20-21-7-11-24(31-4)12-8-21)17-15-26(22-9-13-25(32-5)14-10-22)23-16-18-33-28(2,3)19-23/h7-14,23,26H,6,15-20H2,1-5H3
• InChIKey: SCOIJSFLELDNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164241723
• PubChem CID: 3129824

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8776746
• LogD (pH = 7.4): 4.8776755
• Log P: 4.8776755
• 摩尔折射率: 132.6983 cm^3
• 极化性: 51.911484 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 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