3-{[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 451469
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H20N2O4/c23-21(26)16-5-3-4-14(11-16)10-15-8-9-24(13-15)22(27)20-12-18(25)17-6-1-2-7-19(17)28-20/h1-7,11-12,15H,8-10,13H2,(H2,23,26)
• InChIKey: MNNATKQZTFSXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(4-oxochromene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(4-oxo-4H-chromen-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.137299
• LogD (pH = 7.4): 2.1372998
• Log P: 2.1372998
• Molar Refractivity: 105.996 cm^3
• Polarizability: 39.57169 Å^3
• Polar Surface Area: 89.7 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: 1.29
• LOG S: -3.05
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 4