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

• ChemBase编号: 220431
• 分子式: C25H19NO6
• 平均质量: 429.42146
• 单一同位素质量: 429.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H19NO6/c1-13-12-30-21-11-22-19(10-18(13)21)14(2)17(25(29)32-22)5-7-23(27)26-16-4-6-20-15(9-16)3-8-24(28)31-20/h3-4,6,8-12H,5,7H2,1-2H3,(H,26,27)
• InChIKey: QZTDFMLFTKCYPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276341
• PubChem CID: 17572242

理论计算性质

• Acid pKa: 14.358397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9641607
• LogD (pH = 7.4): 3.9641607
• Log P: 3.9641607
• 摩尔折射率: 118.7053 cm^3
• 极化性: 45.365658 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 4
• 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