3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 213800
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C25H25NO4/c1-14(2)26-23(27)11-10-18-15(3)19-12-20-22(13-21(19)30-25(18)28)29-16(4)24(20)17-8-6-5-7-9-17/h5-9,12-14H,10-11H2,1-4H3,(H,26,27)
• InChIKey: QODBFJOMEKGVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-isopropylpropanamide

登记号

• PubChem SID: 164269710
• PubChem CID: 4868947

理论计算性质

• Acid pKa: 15.316754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.243226
• LogD (pH = 7.4): 4.243227
• Log P: 4.243227
• 摩尔折射率: 116.0684 cm^3
• 极化性: 46.921997 Å^3
• 极化表面积: 68.54 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