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

• ChemBase编号: 194120
• 分子式: C28H39NO3
• 平均质量: 437.61416
• 单一同位素质量: 437.29299411
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C28H39NO3/c1-6-27(30)29(20-23-9-13-25(31-5)14-10-23)17-15-28(24-11-7-22(4)8-12-24)16-18-32-26(19-28)21(2)3/h7-14,21,26H,6,15-20H2,1-5H3
• InChIKey: JSHXXHUKOLMTHC-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}propanamide
• IUPAC传统名: N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164250030
• PubChem CID: 3779268

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7241454
• LogD (pH = 7.4): 5.724146
• Log P: 5.724146
• 摩尔折射率: 130.9592 cm^3
• 极化性: 51.17225 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 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