1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase ID: 420802
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCc1nnc(o1)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C16H19N5O4/c1-4-13-19-20-14(25-13)8-17-16(23)18-10-5-6-11-12(7-10)24-9(2)15(22)21(11)3/h5-7,9H,4,8H2,1-3H3,(H2,17,18,23)
• InChIKey: DUFDSCFLWZYMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08203501
• LogD (pH = 7.4): -0.08203555
• Log P: -0.082034975
• Molar Refractivity: 90.8041 cm^3
• Polarizability: 33.286694 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.2
• LOG S: -2.74
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4