N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(furan-2-yl)propanamide

• ChemBase ID: 430413
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1occc1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCc1ccco1
• InChI: InChI=1S/C18H26N2O3/c21-17(10-9-16-8-5-11-23-16)19-14-12-18(22)20(13-14)15-6-3-1-2-4-7-15/h5,8,11,14-15H,1-4,6-7,9-10,12-13H2,(H,19,21)
• InChIKey: FKKBPIBELMUNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(furan-2-yl)propanamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(furan-2-yl)propanamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(2-furyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8641222
• LogD (pH = 7.4): 1.8641223
• Log P: 1.8641223
• Molar Refractivity: 86.9464 cm^3
• Polarizability: 33.949135 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.2
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5