4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase ID: 324792
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1(C(=O)O)CCOCC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-11-4-5-15-14(10-11)16(12(2)13(3)20-15)17(22)21-19(18(23)24)6-8-25-9-7-19/h4-5,10H,6-9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: WMQKLPFPGUEXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• Synonyms: 4-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5774112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3454299
• LogD (pH = 7.4): -1.2173758
• Log P: 1.353781
• Molar Refractivity: 93.2282 cm^3
• Polarizability: 36.59644 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.58
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3