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

• ChemBase编号: 217656
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(Cc1c[nH]c3c1cccc3)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H28N2O4/c1-15-14-33-26-18(4)27-23(12-22(15)26)17(3)20(28(32)34-27)9-10-25(31)30-16(2)11-19-13-29-24-8-6-5-7-21(19)24/h5-8,12-14,16,29H,9-11H2,1-4H3,(H,30,31)
• InChIKey: VVHOIOYQFSOAFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273566
• PubChem CID: 16407655

理论计算性质

• Acid pKa: 15.288879
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1783705
• LogD (pH = 7.4): 5.1783714
• Log P: 5.1783714
• 摩尔折射率: 131.5704 cm^3
• 极化性: 52.523876 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds