3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide

• ChemBase ID: 575403
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)c1cc(CN3C(CCC3)C)ccc1)cc2
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-13-4-3-9-23(13)12-14-5-2-6-15(10-14)19(24)21-16-7-8-17-18(11-16)26-20(25)22-17/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: BKGVRMABHSIMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide
• IUPAC Traditional name: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
• Synonyms: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.581865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20321417
• LogD (pH = 7.4): 1.9215462
• Log P: 2.924309
• Molar Refractivity: 102.3002 cm^3
• Polarizability: 37.75718 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.0
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4