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

• ChemBase ID: 562027
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-24-14-18(21(25)17-7-3-4-8-19(17)24)22(26)23-13-15-10-11-27-20-9-5-2-6-16(20)12-15/h2-9,14-15H,10-13H2,1H3,(H,23,26)
• InChIKey: WIYHZEHSPOJXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.11
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.65

JChem

• Molar Refractivity: 105.2185 cm^3
• Polarizability: 39.707317 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.094056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9813063
• LogD (pH = 7.4): 2.9813106
• Log P: 2.9813106