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

• ChemBase编号: 217954
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(Cc1c[nH]c3c1cccc3)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H26N2O4/c1-14-13-32-25-17(4)26-21(10-20(14)25)16(3)22(27(31)33-26)11-24(30)29-15(2)9-18-12-28-23-8-6-5-7-19(18)23/h5-8,10,12-13,15,28H,9,11H2,1-4H3,(H,29,30)
• InChIKey: NNKJRNLHPABJAA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273864
• PubChem CID: 16407941

理论计算性质

• Acid pKa: 14.740231
• 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: 50.67853 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