2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide

• ChemBase ID: 502044
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C22H27N3O3/c1-16-10-11-17(24-13-5-9-21(24)26)15-18(16)23-22(27)25-12-4-2-3-7-19(25)20-8-6-14-28-20/h6,8,10-11,14-15,19H,2-5,7,9,12-13H2,1H3,(H,23,27)
• InChIKey: FXFDNQNSVCYWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide
• Synonyms: 2-(2-furyl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2168665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3063853
• LogD (pH = 7.4): 3.3063846
• Log P: 3.3063853
• Molar Refractivity: 108.7232 cm^3
• Polarizability: 40.882935 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.7
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3