N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 203936
• 分子式: C26H43NO3
• 平均质量: 417.62452
• 单一同位素质量: 417.32429424
• SMILES: N(C(=O)C)(Cc1ccc(OC(C)C)cc1)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C26H43NO3/c1-20(2)12-13-26(15-17-29-25(6,7)19-26)14-16-27(22(5)28)18-23-8-10-24(11-9-23)30-21(3)4/h8-11,20-21H,12-19H2,1-7H3
• InChIKey: XWMIUMVWBFLXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-[(4-isopropoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164259846
• PubChem CID: 3724247

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1635737
• LogD (pH = 7.4): 5.163574
• Log P: 5.163574
• 摩尔折射率: 124.3577 cm^3
• 极化性: 49.01399 Å^3
• 极化表面积: 38.77 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