2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 775855
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1C(c3c(OC)cccc3)CCC1)cc2)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C20H21N3O4/c1-22-16-10-9-13(12-18(16)27-20(22)25)21-19(24)23-11-5-7-15(23)14-6-3-4-8-17(14)26-2/h3-4,6,8-10,12,15H,5,7,11H2,1-2H3,(H,21,24)
• InChIKey: PKGAPELDCKESHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.990693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.579576
• LogD (pH = 7.4): 2.579575
• Log P: 2.579576
• Molar Refractivity: 101.0002 cm^3
• Polarizability: 38.089386 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3