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

• ChemBase编号: 211494
• 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(c2)c(co1)C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H22N2O4/c1-14-13-30-22-11-23-19(9-18(14)22)15(2)20(25(29)31-23)10-24(28)26-8-7-16-12-27-21-6-4-3-5-17(16)21/h3-6,9,11-13,27H,7-8,10H2,1-2H3,(H,26,28)
• InChIKey: RCGBIRQMRDMOSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267404
• PubChem CID: 4838468

理论计算性质

• Acid pKa: 14.76313
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.803806
• LogD (pH = 7.4): 3.803806
• Log P: 3.803806
• 摩尔折射率: 117.5094 cm^3
• 极化性: 47.065784 Å^3
• 极化表面积: 84.33 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