2-{2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid

• ChemBase ID: 600046
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: C1(=C(NC(=O)NC1c1c(OCC(=O)O)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1OCC(=O)O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H21N3O6/c1-11-15(17(24)21-6-8-26-9-7-21)16(20-18(25)19-11)12-4-2-3-5-13(12)27-10-14(22)23/h2-5,16H,6-10H2,1H3,(H,22,23)(H2,19,20,25)
• InChIKey: WWFQQENVVOUPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxyacetic acid
• Synonyms: {2-[6-methyl-5-(morpholin-4-ylcarbonyl)-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4556236
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7878797
• LogD (pH = 7.4): -4.141705
• Log P: -0.7535119
• Molar Refractivity: 95.1541 cm^3
• Polarizability: 36.292755 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.3
• LOG S: -3.05
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 5