N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase ID: 854456
• Molecular Formular: C14H17Cl2FN2O3
• Molecular Mass: 351.2007832
• Monoisotopic Mass: 350.06002599
• SMILES: C(=O)(Nc1cc(c(cc1Cl)Cl)F)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2FN2O3/c15-9-6-10(16)12(7-11(9)17)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)
• InChIKey: AUWKUKFDUDDGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• Synonyms: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827911
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7446429
• LogD (pH = 7.4): 1.7446276
• Log P: 1.7446431
• Molar Refractivity: 83.7679 cm^3
• Polarizability: 31.580864 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.83
• LOG S: -3.32
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2