2-cyclohexyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 396064
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1C(=O)CCC1)c2)C1CCCCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-19-8-4-12-24(19)13-5-11-22-20(26)16-9-10-17-18(14-16)27-21(23-17)15-6-2-1-3-7-15/h9-10,14-15H,1-8,11-13H2,(H,22,26)
• InChIKey: YUQQWVLUBKWKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1632469
• LogD (pH = 7.4): 2.1632502
• Log P: 2.1632502
• Molar Refractivity: 102.3921 cm^3
• Polarizability: 40.272823 Å^3
• Polar Surface Area: 75.44 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: 3.22
• LOG S: -4.64
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6