3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide

• ChemBase ID: 387543
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCC(=O)N
• Canonical SMILES: Cc1cc(C(=O)NCCC(=O)N)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H17N3O2/c1-9-4-3-5-11-12(8-10(2)18-14(9)11)15(20)17-7-6-13(16)19/h3-5,8H,6-7H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: YRFCQQFUMXAKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide
• IUPAC Traditional name: 3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-2,8-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.67
• LOG S: -2.6
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 76.1933 cm^3
• Polarizability: 30.037306 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.186659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7537925
• LogD (pH = 7.4): 0.7580078
• Log P: 0.7580618