N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-3-(furan-2-yl)-4-methylpentanamide

• ChemBase编号: 195947
• 分子式: C22H37NO3
• 平均质量: 363.53408
• 单一同位素质量: 363.27734405
• SMILES: c1(C(CC(=O)NCCC2(CC(OCC2)(C)C)C(C)C)C(C)C)occc1
• Canonical SMILES: O=C(CC(c1ccco1)C(C)C)NCCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C22H37NO3/c1-16(2)18(19-8-7-12-25-19)14-20(24)23-11-9-22(17(3)4)10-13-26-21(5,6)15-22/h7-8,12,16-18H,9-11,13-15H2,1-6H3,(H,23,24)
• InChIKey: NHZYBKGTVOGHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-3-(furan-2-yl)-4-methylpentanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]-4-methylpentanamide

登记号

• PubChem SID: 164251857
• PubChem CID: 4587354

理论计算性质

• Acid pKa: 15.835117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9903824
• LogD (pH = 7.4): 3.9903843
• Log P: 3.9903843
• 摩尔折射率: 105.5048 cm^3
• 极化性: 41.50932 Å^3
• 极化表面积: 51.47 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