2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide

• ChemBase ID: 424324
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1C(CC(=O)Nc3cnccc3)COCC1)c2)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc2c(c1)n(C)c(=O)o2)Nc1cccnc1
• InChI: InChI=1S/C20H20N4O5/c1-23-16-9-13(4-5-17(16)29-20(23)27)19(26)24-7-8-28-12-15(24)10-18(25)22-14-3-2-6-21-11-14/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,22,25)
• InChIKey: HMKYICMXRBHIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• Synonyms: 2-{4-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]-3-morpholinyl}-N-3-pyridinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23797852
• LogD (pH = 7.4): 0.26620004
• Log P: 0.26657724
• Molar Refractivity: 103.901 cm^3
• Polarizability: 38.980732 Å^3
• Polar Surface Area: 101.07 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: -0.8
• LOG S: -2.72
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 4