1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 830181
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(Nc1cc2c(NC(=O)CO2)cc1)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C21H25N3O4/c1-3-15-6-4-7-17(12-15)27-11-5-10-24(2)21(26)22-16-8-9-18-19(13-16)28-14-20(25)23-18/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: RFFQFIWUPMJHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6586895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.76813
• LogD (pH = 7.4): 2.7681077
• Log P: 2.7681303
• Molar Refractivity: 109.218 cm^3
• Polarizability: 40.584717 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.21
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7