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

• ChemBase ID: 511119
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1C(=O)CCC1(CCC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1)C
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H34N2O3/c1-21(2)17-23(14-16-28-21,18-7-5-4-6-8-18)13-15-24-19(26)9-11-22(3)12-10-20(27)25-22/h4-8H,9-17H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: QDSWCWFAXZDTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1005294
• LogD (pH = 7.4): 2.1005297
• Log P: 2.1005297
• Molar Refractivity: 110.4228 cm^3
• Polarizability: 43.284256 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.55
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7