3-methyl-6-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 397330
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: c1(n(c2cc3oc(=O)n(c3cc2)C)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C16H13N3O2S/c1-10-5-8-22-14(10)15-17-6-7-19(15)11-3-4-12-13(9-11)21-16(20)18(12)2/h3-9H,1-2H3
• InChIKey: AHJBPHJHFGSQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-6-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-6-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1169403
• LogD (pH = 7.4): 3.2717197
• Log P: 3.2741969
• Molar Refractivity: 104.3612 cm^3
• Polarizability: 32.9211 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.43
• Polar Surface Area: 52.96 Å^2
• Rotatable Bonds: 2