N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 318081
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(cc(no1)C(C)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-14(2)19-12-20(26-23-19)21(25)22-17-8-5-9-24(13-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12,14,17-18H,5,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: NIYLIMVPYXUMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-isopropyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.571268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6890001
• LogD (pH = 7.4): 2.4629235
• Log P: 3.304
• Molar Refractivity: 102.7232 cm^3
• Polarizability: 38.836315 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.0
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3