4-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 647450
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(CC(=O)N2C(c3onc(c3)C)CCC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H19N3O4/c1-12-9-16(25-19-12)14-6-4-8-20(14)17(22)10-21-13-5-2-3-7-15(13)24-11-18(21)23/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3
• InChIKey: BLYMPXHEFWUYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176504
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34302297
• LogD (pH = 7.4): 0.3430271
• Log P: 0.34302717
• Molar Refractivity: 89.376 cm^3
• Polarizability: 34.085415 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.88
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3