N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 824572
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-20-16(22)13(9-19-17(20)23)7-15(21)18-8-11-6-12-4-2-3-5-14(12)24-10-11/h2-5,9,11H,6-8,10H2,1H3,(H,18,21)(H,19,23)
• InChIKey: WRJKAEQYLFPNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.093451865
• LogD (pH = 7.4): 0.093158215
• Log P: 0.093455635
• Molar Refractivity: 86.6804 cm^3
• Polarizability: 33.239204 Å^3
• Polar Surface Area: 87.74 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: 1.39
• LOG S: -2.79
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4