6-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 789680
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)n1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H19N3O4/c1-13(8-14-2-4-18-19(9-14)28-12-27-18)21-22-6-7-24(21)15-3-5-17-16(10-15)23-20(25)11-26-17/h2-7,9-10,13H,8,11-12H2,1H3,(H,23,25)
• InChIKey: DSKPWJVOXRNCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.006186
• Log P: 3.0859714
• Molar Refractivity: 112.8785 cm^3
• Polarizability: 39.672604 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.526654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.209704

供应商提供(Chembridge)

• Log P: 2.9
• LOG S: -4.43
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1