N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217803
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(Cc1c[nH]c2c1cccc2)C)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H26N2O4/c1-14-9-22-25(26-24(14)15(2)13-32-26)17(4)20(27(31)33-22)11-23(30)29-16(3)10-18-12-28-21-8-6-5-7-19(18)21/h5-9,12-13,16,28H,10-11H2,1-4H3,(H,29,30)
• InChIKey: MQYLIHOPRQVRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273713
• PubChem CID: 16407798

理论计算性质

• Acid pKa: 14.6656885
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7338023
• LogD (pH = 7.4): 4.733803
• Log P: 4.733803
• 摩尔折射率: 126.9694 cm^3
• 极化性: 50.679123 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