N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide

• ChemBase编号: 185321
• 分子式: C28H39NO4
• 平均质量: 453.61356
• 单一同位素质量: 453.28790873
• SMILES: N(C(=O)CC)(Cc1cc(c(cc1)OC)OC)CCC(C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OC)OC)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H39NO4/c1-6-27(30)29(20-21-12-13-25(31-4)26(18-21)32-5)16-14-24(22-10-8-7-9-11-22)23-15-17-33-28(2,3)19-23/h7-13,18,23-24H,6,14-17,19-20H2,1-5H3
• InChIKey: NHDLAVULCNPRAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241231
• PubChem CID: 2877798

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: 51.91348 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