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

• ChemBase编号: 185569
• 分子式: C27H37NO4
• 平均质量: 439.58698
• 单一同位素质量: 439.27225867
• SMILES: N(C(=O)C)(Cc1cc(c(cc1)OC)OC)CCC(C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37NO4/c1-20(29)28(19-21-11-12-25(30-4)26(17-21)31-5)15-13-24(22-9-7-6-8-10-22)23-14-16-32-27(2,3)18-23/h6-12,17,23-24H,13-16,18-19H2,1-5H3
• InChIKey: RMBQATLXSBUNCR-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]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide

登记号

• PubChem SID: 164241479
• PubChem CID: 2877770

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1771393
• LogD (pH = 7.4): 4.1771398
• Log P: 4.1771398
• 摩尔折射率: 128.0714 cm^3
• 极化性: 50.070126 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds