N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methylfuran-2-carboxamide

• ChemBase ID: 351417
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)CC(NC(=O)c2c(cco2)C)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1occc1C
• InChI: InChI=1S/C17H24N2O3/c1-12-8-9-22-16(12)17(21)18-13-10-15(20)19(11-13)14-6-4-2-3-5-7-14/h8-9,13-14H,2-7,10-11H2,1H3,(H,18,21)
• InChIKey: YHUSUINEVZNJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methylfuran-2-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.108717
• LogD (pH = 7.4): 2.108717
• Log P: 2.1087172
• Molar Refractivity: 83.1812 cm^3
• Polarizability: 31.834166 Å^3
• Polar Surface Area: 62.55 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: 2.95
• LOG S: -3.65
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3