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

• ChemBase ID: 584259
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-12-6-13-4-2-3-5-14(13)24-10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)
• InChIKey: MGIBSRSIVVZAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44709852
• LogD (pH = 7.4): 0.44603845
• Log P: 0.44711205
• Molar Refractivity: 86.4986 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: 0.78
• LOG S: -2.27
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4