2-{1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 630687
• Molecular Formular: C16H20F2N2O3
• Molecular Mass: 326.3384064
• Monoisotopic Mass: 326.14419895
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-3-1-11(7-14(13)18)2-4-15(21)20-6-5-19-9-12(10-20)8-16(22)23/h1,3,7,12,19H,2,4-6,8-10H2,(H,22,23)
• InChIKey: OOCYXISTEDDORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: {1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.976119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3712827
• LogD (pH = 7.4): -1.3751096
• Log P: -1.3644638
• Molar Refractivity: 80.3186 cm^3
• Polarizability: 30.729183 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.75
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5