N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide

• ChemBase ID: 548956
• Molecular Formular: C19H29FN4O3
• Molecular Mass: 380.4569632
• Monoisotopic Mass: 380.22236903
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCC2(N(C)C)CCOCC2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H29FN4O3/c1-13(2)17(25)23-16-11-14(5-6-15(16)20)22-18(26)21-12-19(24(3)4)7-9-27-10-8-19/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,25)(H2,21,22,26)
• InChIKey: QNWGEXBQEIMPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide
• IUPAC Traditional name: N-{5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-fluorophenyl}-2-methylpropanamide
• Synonyms: N-(5-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}-2-fluorophenyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6213413
• LogD (pH = 7.4): -0.07968252
• Log P: 1.6286205
• Molar Refractivity: 105.1594 cm^3
• Polarizability: 38.99643 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -3.6
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6