2-[(3-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 337091
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: n1c(oc2c1ccc(C(=O)N(CC1NC(=O)CC1)C(C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C23H24ClN3O3/c1-14(2)27(13-18-7-9-21(28)25-18)23(29)16-6-8-19-20(12-16)30-22(26-19)11-15-4-3-5-17(24)10-15/h3-6,8,10,12,14,18H,7,9,11,13H2,1-2H3,(H,25,28)
• InChIKey: CAWMYVAQUZRTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2613204
• LogD (pH = 7.4): 3.2613227
• Log P: 3.261323
• Molar Refractivity: 114.6888 cm^3
• Polarizability: 45.093254 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: 3.12
• LOG S: -4.25
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5