N-[(4-methoxyphenyl)methyl]-N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 194392
• 分子式: C27H37NO3
• 平均质量: 423.58758
• 单一同位素质量: 423.27734405
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H37NO3/c1-20(2)26-18-27(15-17-31-26,24-10-6-21(3)7-11-24)14-16-28(22(4)29)19-23-8-12-25(30-5)13-9-23/h6-13,20,26H,14-19H2,1-5H3
• InChIKey: JGXOSEIPYHFJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164250302
• PubChem CID: 4256221

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0236096
• LogD (pH = 7.4): 5.02361
• Log P: 5.02361
• 摩尔折射率: 126.3323 cm^3
• 极化性: 49.327545 Å^3
• 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: false

分子性质

产品相关信息

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