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

• ChemBase ID: 575769
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1(c2n(c3cc4oc(=O)n(c4cc3)C)ccn2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C20H17N5O2/c1-3-24-15-7-5-4-6-14(15)22-19(24)18-21-10-11-25(18)13-8-9-16-17(12-13)27-20(26)23(16)2/h4-12H,3H2,1-2H3
• InChIKey: YPNBCBFXUZGXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1912022
• LogD (pH = 7.4): 3.2274292
• Log P: 3.2279146
• Molar Refractivity: 130.9513 cm^3
• Polarizability: 39.75045 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -5.26
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3