(2R)-2-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]propanamide

• ChemBase ID: 383780
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12c(C(=O)N[C@@H](C(=O)N)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: NC(=O)[C@H](NC(=O)c1cccc2c1[nH]c(C)cc2=O)C
• InChI: InChI=1S/C14H15N3O3/c1-7-6-11(18)9-4-3-5-10(12(9)16-7)14(20)17-8(2)13(15)19/h3-6,8H,1-2H3,(H2,15,19)(H,16,18)(H,17,20)/t8-/m1/s1
• InChIKey: DHKZFROJDOUCDD-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]propanamide
• IUPAC Traditional name: (2R)-2-[(2-methyl-4-oxo-1H-quinolin-8-yl)formamido]propanamide
• Synonyms: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.712861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46612138
• LogD (pH = 7.4): 0.46592325
• Log P: 0.46612397
• Molar Refractivity: 77.2136 cm^3
• Polarizability: 27.51878 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -3.54
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 3