1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide

• ChemBase ID: 736399
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(C(=O)N)CCCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C20H27FN2O2/c1-18(2)13-20(18,14-7-9-15(21)10-8-14)17(25)23-19(16(22)24)11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: RPSRYDYHLFOHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cycloheptane-1-carboxamide
• Synonyms: 1-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.92521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.535797
• LogD (pH = 7.4): 3.535786
• Log P: 3.5357974
• Molar Refractivity: 94.1597 cm^3
• Polarizability: 36.733753 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -4.17
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4