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

• ChemBase编号: 185459
• 分子式: C27H37NO4
• 平均质量: 439.58698
• 单一同位素质量: 439.27225867
• SMILES: N(C(=O)C)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC(C1CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C27H37NO4/c1-20(29)28(19-21-6-10-24(30-4)11-7-21)16-14-26(22-8-12-25(31-5)13-9-22)23-15-17-32-27(2,3)18-23/h6-13,23,26H,14-19H2,1-5H3
• InChIKey: JZJXLQRTVTVFDE-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]acetamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164241369
• PubChem CID: 2877773

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: 50.068134 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 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds