5-ethyl-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 220535
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(oc(cc1)CC)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CCc1ccc(o1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-2-16-8-9-17(23-16)18(21)20-14-19(10-12-22-13-11-19)15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,20,21)
• InChIKey: XQLBSKBDKZIOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide

登记号

• PubChem SID: 164276445
• PubChem CID: 753528

理论计算性质

• Acid pKa: 14.356438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7634842
• LogD (pH = 7.4): 2.7634842
• Log P: 2.7634842
• 摩尔折射率: 89.8843 cm^3
• 极化性: 34.243683 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5
• 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