N-(1H-indol-5-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 218424
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc3c([nH]cc3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H22N2O4/c1-13-12-30-23-15(3)24-20(11-19(13)23)14(2)18(25(29)31-24)5-7-22(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: CFBKLMYHNVRUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164274334
• PubChem CID: 16408389

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.76623
• LogD (pH = 7.4): 4.76623
• Log P: 4.76623
• 摩尔折射率: 119.3424 cm^3
• 极化性: 46.97745 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