2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 438132
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1(c2ccccc2)CCOCC1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-22-17(24)14(12-20-18(22)25)11-16(23)21-13-19(7-9-26-10-8-19)15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3,(H,20,25)(H,21,23)
• InChIKey: RYZMSAOGJQDJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• Synonyms: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5592785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2385838
• LogD (pH = 7.4): 0.23829015
• Log P: 0.23858757
• Molar Refractivity: 95.995 cm^3
• Polarizability: 36.921143 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.85
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5