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

• ChemBase编号: 218531
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H24N2O4/c1-14-13-31-23-11-24-20(9-19(14)23)16(3)21(26(30)32-24)10-25(29)28-15(2)8-17-12-27-22-7-5-4-6-18(17)22/h4-7,9,11-13,15,27H,8,10H2,1-3H3,(H,28,29)
• InChIKey: IBOJREPISZJSCT-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-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164274441
• PubChem CID: 16408491

理论计算性质

• Acid pKa: 14.7255335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2203813
• LogD (pH = 7.4): 4.2203813
• Log P: 4.2203813
• 摩尔折射率: 121.9282 cm^3
• 极化性: 48.910862 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