N-(1H-indol-5-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219691
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H22N2O4/c1-13-15(3)30-22-12-23-20(11-19(13)22)14(2)18(25(29)31-23)5-7-24(28)27-17-4-6-21-16(10-17)8-9-26-21/h4,6,8-12,26H,5,7H2,1-3H3,(H,27,28)
• InChIKey: ZOGHYMDDXNHPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275601
• PubChem CID: 16409582

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.45237
• LogD (pH = 7.4): 4.45237
• Log P: 4.45237
• 摩尔折射率: 119.4509 cm^3
• 极化性: 46.974735 Å^3
• 极化表面积: 84.33 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