N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 586196
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H17ClN4O4/c1-2-13(22)19-12-4-3-10(9-11(12)17)18-14(23)5-7-21-8-6-15(24)20-16(21)25/h3-4,6,8-9H,2,5,7H2,1H3,(H,18,23)(H,19,22)(H,20,24,25)
• InChIKey: ANICVCKDLDYFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.511808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0599321
• LogD (pH = 7.4): 1.0566679
• Log P: 1.059974
• Molar Refractivity: 94.222 cm^3
• Polarizability: 34.607105 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.002
• LOG S: -3.17
• Polar Surface Area: 113.06 Å^2
• Rotatable Bonds: 6