4-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-4H-chromene-3-carboxamide

• ChemBase ID: 420724
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2coc3c(c2=O)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H20N2O3/c1-12-8-15(20-17(9-12)13(2)14(3)24-20)10-23-22(26)18-11-27-19-7-5-4-6-16(19)21(18)25/h4-9,11,24H,10H2,1-3H3,(H,23,26)
• InChIKey: JCEWDXKEGBQIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-4H-chromene-3-carboxamide
• IUPAC Traditional name: 4-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]chromene-3-carboxamide
• Synonyms: 4-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-4H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0248785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7230964
• LogD (pH = 7.4): 3.7230961
• Log P: 3.7230964
• Molar Refractivity: 105.0125 cm^3
• Polarizability: 40.5894 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.62
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 3