2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide

• ChemBase ID: 828775
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: c1(C(=O)N)c(ccc(NC(=O)N(CC2(CO)CCOCC2)C)c1)F
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(c(c1)C(=O)N)F)C
• InChI: InChI=1S/C16H22FN3O4/c1-20(9-16(10-21)4-6-24-7-5-16)15(23)19-11-2-3-13(17)12(8-11)14(18)22/h2-3,8,21H,4-7,9-10H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: AGFJEPOPAYDLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-fluoro-5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]benzamide
• Synonyms: 2-fluoro-5-({[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16287848
• LogD (pH = 7.4): -0.16287567
• Log P: -0.16287845
• Molar Refractivity: 88.1522 cm^3
• Polarizability: 32.458424 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.52
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5