1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 696558
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H21N3O5/c1-12(13-3-6-16-18(9-13)27-8-7-26-16)23(2)20(25)21-14-4-5-15-17(10-14)28-11-19(24)22-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KEJAPZNOLAFKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7603112
• LogD (pH = 7.4): 1.7602887
• Log P: 1.7603116
• Molar Refractivity: 104.147 cm^3
• Polarizability: 38.802807 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.94
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3