N-(2,2-dimethyloxan-4-yl)-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}acetamide

• ChemBase编号: 222195
• 分子式: C24H39NO3
• 平均质量: 389.57136
• 单一同位素质量: 389.29299411
• SMILES: N(C1CC(OCC1)(C)C)(C(=O)C)CCC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCN(C1CCOC(C1)(C)C)C(=O)C)C
• InChI: InChI=1S/C24H39NO3/c1-17(2)23(20-8-10-22(11-9-20)28-18(3)4)12-14-25(19(5)26)21-13-15-27-24(6,7)16-21/h8-11,17-18,21,23H,12-16H2,1-7H3
• InChIKey: XXRZDOMTMCEMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]acetamide

登记号

• PubChem SID: 164278105
• PubChem CID: 42648971

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.167419
• LogD (pH = 7.4): 4.1674232
• Log P: 4.1674232
• 摩尔折射率: 115.0892 cm^3
• 极化性: 45.32777 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds