5-chloro-4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 352415
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H24ClN3O2/c1-13-17(20(26)23-14(2)18(13)21)19(25)22-10-6-12-24-11-5-8-15-7-3-4-9-16(15)24/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XALSVDRCNRJCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.137726
• LogD (pH = 7.4): 2.4218097
• Log P: 2.4290504
• Molar Refractivity: 106.9494 cm^3
• Polarizability: 39.490574 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.42
• LOG S: -3.99
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5