N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 636453
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-23-18-8-4-2-7-15(18)12-17(21(23)25)20(24)22-13-16-11-10-14-6-3-5-9-19(14)26-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: ZAHQLRQDYYTKPH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6534586
• LogD (pH = 7.4): 2.6534588
• Log P: 2.6534588
• Molar Refractivity: 99.3213 cm^3
• Polarizability: 37.87094 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.962512

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.12
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 3