N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide

• ChemBase ID: 466789
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-3-16-9-10-20-18(14-16)19(13-15(2)24-20)22(27)23-12-11-21(26)25-17-7-5-4-6-8-17/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: MTMISGBOCWGQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(6-ethyl-2-methylquinolin-4-yl)formamido]propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-6-ethyl-2-methyl-4-quinolinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -4.88

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.027107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.220077
• LogD (pH = 7.4): 3.2255075
• Log P: 3.225577
• Molar Refractivity: 106.7052 cm^3
• Polarizability: 42.20758 Å^3
• Polar Surface Area: 71.09 Å^2