propan-2-yl 2-chloro-5-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]benzoate

• ChemBase ID: 845730
• Molecular Formular: C17H18ClN3O5
• Molecular Mass: 379.79492
• Monoisotopic Mass: 379.09349837
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C17H18ClN3O5/c1-9(2)26-16(24)12-6-11(4-5-13(12)18)19-14(22)8-21-7-10(3)15(23)20-17(21)25/h4-7,9H,8H2,1-3H3,(H,19,22)(H,20,23,25)
• InChIKey: LWKZIEYDACXNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamido]benzoate
• Synonyms: isopropyl 2-chloro-5-{[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0571012
• LogD (pH = 7.4): 2.0552113
• Log P: 2.0571253
• Molar Refractivity: 95.5825 cm^3
• Polarizability: 36.00282 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.89
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6