N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 340280
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: c1(c(c(CNC(=O)C2N(C)CCCCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C16H22F2N2O2/c1-20-9-5-3-4-6-12(20)16(21)19-10-11-7-8-13(22-2)15(18)14(11)17/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: UXTWQIOPAHMZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01854611
• LogD (pH = 7.4): 1.7450382
• Log P: 2.443983
• Molar Refractivity: 80.7885 cm^3
• Polarizability: 30.8108 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4