N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 485158
• Molecular Formular: C30H34FN5O3
• Molecular Mass: 531.6210632
• Monoisotopic Mass: 531.26456819
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C30H34FN5O3/c1-22-9-13-36(33-22)14-11-29(37)35(12-10-23-3-6-26(31)7-4-23)21-25-19-24-5-8-27(38-2)20-28(24)32-30(25)34-15-17-39-18-16-34/h3-9,13,19-20H,10-12,14-18,21H2,1-2H3
• InChIKey: QVZDPZIRVYIYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7719808
• LogD (pH = 7.4): 4.2409716
• Log P: 4.2521753
• Molar Refractivity: 160.3502 cm^3
• Polarizability: 57.582146 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.01
• LOG S: -6.6
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 9