N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 862646
• Molecular Formular: C22H23FN4O2S
• Molecular Mass: 426.5070232
• Monoisotopic Mass: 426.15257522
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N2CCOCC2)C2CC2)nc(sc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C22H23FN4O2S/c1-14-24-20(13-30-14)22(28)27(18-4-5-18)12-16-10-15-2-3-17(23)11-19(15)25-21(16)26-6-8-29-9-7-26/h2-3,10-11,13,18H,4-9,12H2,1H3
• InChIKey: WXJFIXSFFHAEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.317641
• LogD (pH = 7.4): 3.411991
• Log P: 3.4133413
• Molar Refractivity: 113.985 cm^3
• Polarizability: 43.69767 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.99
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5