N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 534206
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-25(2)20-26(15-18-33-25,21-7-4-3-5-8-21)14-16-28-23(30)10-12-27(13-11-24(31)29-27)19-22-9-6-17-32-22/h3-9,17H,10-16,18-20H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: RYSLLPDDQXLPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.588401
• LogD (pH = 7.4): 2.588401
• Log P: 2.5884013
• Molar Refractivity: 127.5431 cm^3
• Polarizability: 49.744213 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.84
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 9