N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase ID: 476166
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)C(=O)NCC2(CC2)Cn2cncc2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O2/c24-17(21-12-19(7-8-19)13-22-11-9-20-14-22)18(25)23-10-3-5-15-4-1-2-6-16(15)23/h1-2,4,6,9,11,14H,3,5,7-8,10,12-13H2,(H,21,24)
• InChIKey: POLUVHKXLLTANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxoacetamide
• Synonyms: 2-(3,4-dihydroquinolin-1(2H)-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.505232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8783024
• LogD (pH = 7.4): 1.3425485
• Log P: 1.4106429
• Molar Refractivity: 94.2243 cm^3
• Polarizability: 36.10291 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.67
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5