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

• ChemBase编号: 194549
• 分子式: C29H41NO4
• 平均质量: 467.64014
• 单一同位素质量: 467.3035588
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCN(C(=O)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CCN(C(=O)C)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H41NO4/c1-21(2)28-19-29(16-18-33-28,26-9-7-8-10-27(26)32-6)15-17-30(23(5)31)20-24-11-13-25(14-12-24)34-22(3)4/h7-14,21-22,28H,15-20H2,1-6H3
• InChIKey: HKEUVLPVMBDBJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250459
• PubChem CID: 4616171

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1259003
• LogD (pH = 7.4): 5.1259003
• Log P: 5.1259003
• 摩尔折射率: 136.9217 cm^3
• 极化性: 53.754463 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds