N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 436007
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c27-22(15-26-20-9-3-4-10-21(20)29-23(26)28)24-18-8-5-11-25(14-18)19-12-16-6-1-2-7-17(16)13-19/h1-4,6-7,9-10,18-19H,5,8,11-15H2,(H,24,27)
• InChIKey: WMQYFTHZAIXXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8986435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35852867
• LogD (pH = 7.4): 1.3377296
• Log P: 2.6874084
• Molar Refractivity: 109.7613 cm^3
• Polarizability: 42.437347 Å^3
• Polar Surface Area: 61.88 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: 3.27
• LOG S: -3.89
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4