N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 218233
• 分子式: C25H29NO5
• 平均质量: 423.50146
• 单一同位素质量: 423.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C25H29NO5/c1-16(2)15-30-20-9-10-21-18(4)22(25(28)31-23(21)14-20)11-12-24(27)26-17(3)7-8-19-6-5-13-29-19/h5-6,9-10,13-14,17H,1,7-8,11-12,15H2,2-4H3,(H,26,27)
• InChIKey: BSCVFECVVMTPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164274143
• PubChem CID: 16408208

理论计算性质

• Acid pKa: 14.8870945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0594893
• LogD (pH = 7.4): 4.0594907
• Log P: 4.0594907
• 摩尔折射率: 118.6142 cm^3
• 极化性: 45.898235 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 10
• 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