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

• ChemBase ID: 496825
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1cc3c(OC(C3)(C)C)cc1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H23N3O4/c1-21(2)10-14-8-13(4-7-17(14)28-21)11-22-20(26)23-15-5-6-16-18(9-15)27-12-19(25)24(16)3/h4-9H,10-12H2,1-3H3,(H2,22,23,26)
• InChIKey: SHHDYVCHIDSSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.050363
• LogD (pH = 7.4): 2.0503623
• Log P: 2.050363
• Molar Refractivity: 105.8198 cm^3
• Polarizability: 39.855915 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.72
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3