N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 217975
• 分子式: C27H22N2O3
• 平均质量: 422.47518
• 单一同位素质量: 422.16304257
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCc1c[nH]c2c1cccc2)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O3/c1-17-24(30)21-11-7-12-22(26(21)32-25(17)18-8-3-2-4-9-18)27(31)28-15-14-19-16-29-23-13-6-5-10-20(19)23/h2-13,16,29H,14-15H2,1H3,(H,28,31)
• InChIKey: YHLRRTDXZLNKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164273885
• PubChem CID: 16407962

理论计算性质

• Acid pKa: 13.498279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.549148
• LogD (pH = 7.4): 4.549148
• Log P: 4.549148
• 摩尔折射率: 125.7575 cm^3
• 极化性: 48.45057 Å^3
• 极化表面积: 71.19 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