3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase ID: 849247
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-16(6-10-22-11-7-17(24)21-18(22)25)20-14-19(8-12-26-13-9-19)15-4-2-1-3-5-15/h1-5,7,11H,6,8-10,12-14H2,(H,20,23)(H,21,24,25)
• InChIKey: KVSZTKSEVYQGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43368268
• LogD (pH = 7.4): 0.43184492
• Log P: 0.43370622
• Molar Refractivity: 96.1555 cm^3
• Polarizability: 36.921143 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.13
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 6