6-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 480568
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(c2cc3oc(=O)[nH]c3cc2)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C20H17N3O3/c1-25-17-10-13-4-2-3-12(13)9-15(17)19-21-7-8-23(19)14-5-6-16-18(11-14)26-20(24)22-16/h5-11H,2-4H2,1H3,(H,22,24)
• InChIKey: WRYNUMJFRHTJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]-3H-1,3-benzoxazol-2-one
• Synonyms: 6-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6782143
• LogD (pH = 7.4): 3.9624574
• Log P: 3.9695756
• Molar Refractivity: 118.6586 cm^3
• Polarizability: 37.814167 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.54
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3