N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 556427
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C(=O)(C1Oc2c(CC1)cccc2)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)C1CCc2c(O1)cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N2O2/c1-23(14-16-7-4-9-18-17(16)8-5-13-22-18)21(24)20-12-11-15-6-2-3-10-19(15)25-20/h2-10,13,20H,11-12,14H2,1H3
• InChIKey: OYTUNTQBJYJMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-2-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.608421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4944236
• LogD (pH = 7.4): 3.5122757
• Log P: 3.5125086
• Molar Refractivity: 96.4112 cm^3
• Polarizability: 38.77123 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.18
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3