6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 472957
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-6-7-19-17(10-14)18(12-21(25)24-19)22(26)23-13-15-8-9-27-20-5-3-2-4-16(20)11-15/h2-7,10,12,15H,8-9,11,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: PIJDTAMKOGGPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-quinoline-4-carboxamide
• Synonyms: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2098556
• LogD (pH = 7.4): 3.2098558
• Log P: 3.209856
• Molar Refractivity: 106.2103 cm^3
• Polarizability: 39.70528 Å^3
• Polar Surface Area: 67.43 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: 3.3
• LOG S: -4.66
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3