N-[1-(1H-indol-3-yl)propan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218697
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C28H30N2O4/c1-16(11-19-15-29-23-8-6-5-7-20(19)23)30-26(31)13-22-17(2)21-12-18-9-10-28(3,4)34-24(18)14-25(21)33-27(22)32/h5-8,12,14-16,29H,9-11,13H2,1-4H3,(H,30,31)
• InChIKey: UEHSOGKPAROONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274607
• PubChem CID: 16408649

理论计算性质

• Acid pKa: 14.726715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.571774
• LogD (pH = 7.4): 4.571774
• Log P: 4.571774
• 摩尔折射率: 131.4767 cm^3
• 极化性: 51.83352 Å^3
• 极化表面积: 80.42 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