4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline

• ChemBase ID: 518431
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-3-22-12-14-7-6-10-20(14)18(21)16-11-13(2)19-17-9-5-4-8-15(16)17/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3
• InChIKey: LARQRHYKMLCZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• Synonyms: 4-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3318417
• LogD (pH = 7.4): 2.3356118
• Log P: 2.33566
• Molar Refractivity: 86.4459 cm^3
• Polarizability: 34.406822 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -2.71
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4