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

• ChemBase编号: 191816
• 分子式: C26H35NO3
• 平均质量: 409.561
• 单一同位素质量: 409.26169399
• SMILES: N(C(=O)C)(CC1CC(OCC1)(C)C)CCC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CCN(C(=O)C)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO3/c1-20(28)27(19-21-15-17-30-26(2,3)18-21)16-14-25(22-8-6-5-7-9-22)23-10-12-24(29-4)13-11-23/h5-13,21,25H,14-19H2,1-4H3
• InChIKey: XWVVJKVSQBGTHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247726
• PubChem CID: 3717040

理论计算性质

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.256854
• LogD (pH = 7.4): 4.256857
• Log P: 4.256857
• 摩尔折射率: 121.6852 cm^3
• 极化性: 47.56278 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds