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

• ChemBase编号: 220257
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H22N2O5/c1-13-12-30-21-11-22-20(10-19(13)21)14(2)18(24(29)31-22)7-8-23(28)26-17-6-4-5-16(9-17)25-15(3)27/h4-6,9-12H,7-8H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: UEWUVOMQJDSOJP-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-(3-acetamidophenyl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-acetamidophenyl)propanamide

登记号

• PubChem SID: 164276167
• PubChem CID: 17572080

理论计算性质

• Acid pKa: 13.673241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3917572
• LogD (pH = 7.4): 3.391757
• Log P: 3.3917572
• 摩尔折射率: 118.0777 cm^3
• 极化性: 44.873005 Å^3
• 极化表面积: 97.64 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