N,4-dimethyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]pentanamide

• ChemBase ID: 821215
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c(C(=O)NC(CCC(=O)NC)(C)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cccc2c1[nH]c(C)cc2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11-10-14(22)12-6-5-7-13(16(12)20-11)17(24)21-18(2,3)9-8-15(23)19-4/h5-7,10H,8-9H2,1-4H3,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: UZXDNLKGXSLVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]pentanamide
• IUPAC Traditional name: N,4-dimethyl-4-[(2-methyl-4-oxo-1H-quinolin-8-yl)formamido]pentanamide
• Synonyms: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.713443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3438586
• LogD (pH = 7.4): 1.343661
• Log P: 1.3438615
• Molar Refractivity: 96.1278 cm^3
• Polarizability: 34.8578 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.08
• LOG S: -4.23
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5