N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 587805
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-12-18(22-25-19)20(24)21-9-11-23-10-8-16(13-23)17-7-5-4-6-15(17)3/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,21,24)
• InChIKey: KNDUFQCDUITXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3867855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6721868
• LogD (pH = 7.4): 2.4462678
• Log P: 3.3216546
• Molar Refractivity: 100.4163 cm^3
• Polarizability: 37.72619 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6