6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 460247
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-19(2,3)16-9-14(21-18(24)22-16)17(23)20-10-12-8-13-6-4-5-7-15(13)25-11-12/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: OATCXFPKIFPCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2416935
• LogD (pH = 7.4): 2.2167587
• Log P: 2.2420247
• Molar Refractivity: 95.7539 cm^3
• Polarizability: 36.39754 Å^3
• Polar Surface Area: 79.79 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: 0.94
• LOG S: -2.49
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4