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

• ChemBase编号: 199330
• 分子式: C25H39NO4
• 平均质量: 417.58146
• 单一同位素质量: 417.28790873
• SMILES: N(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)(C(=O)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)CCC1(CCOC(C1)(C)C)C(C)C)C(=O)C)C
• InChI: InChI=1S/C25H39NO4/c1-18(2)25(14-15-29-24(6,7)17-25)13-12-23(28)26(20(5)27)16-21-8-10-22(11-9-21)30-19(3)4/h8-11,18-19H,12-17H2,1-7H3
• InChIKey: OOCULLNXUYYSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255240
• PubChem CID: 3696907

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3051434
• LogD (pH = 7.4): 4.3051434
• Log P: 4.3051434
• 摩尔折射率: 119.7802 cm^3
• 极化性: 47.233856 Å^3
• 极化表面积: 55.84 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