N-[3-(3,3-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 194792
• 分子式: C30H37NO3
• 平均质量: 459.61968
• 单一同位素质量: 459.27734405
• SMILES: c1(C(CC(=O)NCCC(C2C(COCC2)(C)C)c2ccccc2)c2ccc(cc2)C)occc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccc(cc1)C)NCCC(C1CCOCC1(C)C)c1ccccc1
• InChI: InChI=1S/C30H37NO3/c1-22-11-13-24(14-12-22)26(28-10-7-18-34-28)20-29(32)31-17-15-25(23-8-5-4-6-9-23)27-16-19-33-21-30(27,2)3/h4-14,18,25-27H,15-17,19-21H2,1-3H3,(H,31,32)
• InChIKey: IDEHHRZVIAGJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,3-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[3-(3,3-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-3-(4-methylphenyl)propanamide

登记号

• PubChem SID: 164250702
• PubChem CID: 3795922

理论计算性质

• Acid pKa: 15.76106
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7856007
• LogD (pH = 7.4): 5.7856007
• Log P: 5.7856007
• 摩尔折射率: 136.924 cm^3
• 极化性: 53.271538 Å^3
• 极化表面积: 51.47 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