2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(4-methoxyphenyl)-4-methylpentyl]acetamide

• ChemBase编号: 197186
• 分子式: C28H38ClNO3
• 平均质量: 472.05922
• 单一同位素质量: 471.25402176
• SMILES: C1(CC(=O)NCCC(c2ccc(cc2)OC)C(C)C)(c2ccc(cc2)Cl)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNC(=O)CC1(CCOC(C1)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClNO3/c1-20(2)25(21-6-12-24(32-5)13-7-21)14-16-30-26(31)18-28(15-17-33-27(3,4)19-28)22-8-10-23(29)11-9-22/h6-13,20,25H,14-19H2,1-5H3,(H,30,31)
• InChIKey: YJBBJEJNSXJJKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253096
• PubChem CID: 4586126

理论计算性质

• Acid pKa: 15.340065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8566775
• LogD (pH = 7.4): 5.856681
• Log P: 5.856681
• 摩尔折射率: 135.2503 cm^3
• 极化性: 53.093853 Å^3
• 极化表面积: 47.56 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

• 分类: Derivatives & analogs of Natural Compounds