N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase ID: 512719
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(CC1OCCCC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(CC1CCCCO1)C)F
• InChI: InChI=1S/C17H24FN3O3/c1-3-16(22)19-12-7-8-14(18)15(10-12)20-17(23)21(2)11-13-6-4-5-9-24-13/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XVPGZPALFVNFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC Traditional name: N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide
• Synonyms: N-[4-fluoro-3-({[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.315296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.268868
• LogD (pH = 7.4): 2.2688184
• Log P: 2.2688687
• Molar Refractivity: 91.9531 cm^3
• Polarizability: 33.80563 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.2
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5