N-(1-methyl-2-oxopyrrolidin-3-yl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 865335
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(=O)N(CCC1NC(=O)C1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NC1CCN(C1=O)C
• InChI: InChI=1S/C15H18N2O3/c1-17-9-8-11(15(17)19)16-14(18)13-7-6-10-4-2-3-5-12(10)20-13/h2-5,11,13H,6-9H2,1H3,(H,16,18)
• InChIKey: RPEDWZZKUHKAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-2-oxopyrrolidin-3-yl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-(1-methyl-2-oxopyrrolidin-3-yl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-(1-methyl-2-oxo-3-pyrrolidinyl)-2-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.154302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6254886
• LogD (pH = 7.4): 0.6254819
• Log P: 0.6254887
• Molar Refractivity: 73.3225 cm^3
• Polarizability: 28.5563 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -1.99
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2