N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 761608
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O3/c1-10-14(17(22)19-11(2)18-10)8-16(21)20-13-7-12-5-3-4-6-15(12)23-9-13/h3-6,13H,7-9H2,1-2H3,(H,20,21)(H,18,19,22)
• InChIKey: WSRWHRAVIOHAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2171955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3732204
• LogD (pH = 7.4): 0.36749244
• Log P: 0.37330478
• Molar Refractivity: 86.0432 cm^3
• Polarizability: 32.72269 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.14
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3