3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 460180
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)o2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O4/c1-22-14-8-12(2-3-15(14)27-18(22)25)17(24)19-10-13-9-16(21-11-20-13)23-4-6-26-7-5-23/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,24)
• InChIKey: PWFGGQPNLVWIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1,3-benzoxazole-5-carboxamide
• Synonyms: 3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262242
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.61147964
• LogD (pH = 7.4): 0.636121
• Log P: 0.6364446
• Molar Refractivity: 97.9265 cm^3
• Polarizability: 36.184685 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.59
• LOG S: -2.7
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 4