3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(2-fluorophenyl)methyl]-1-propylurea

• ChemBase ID: 509682
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1c(F)cccc1)CCC)c2)C)C
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-4-11-25(13-15-7-5-6-8-17(15)22)21(27)23-16-9-10-18-19(12-16)28-14(2)20(26)24(18)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,27)
• InChIKey: VUJDRCAOTQEABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2854667
• LogD (pH = 7.4): 3.285466
• Log P: 3.2854667
• Molar Refractivity: 105.8696 cm^3
• Polarizability: 39.653885 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -5.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5