methyl (2S)-2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-2-phenylacetate

• ChemBase ID: 844187
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: c1(c2n([C@H](C(=O)OC)c3ccccc3)ccn2)c2c(non2)ccc1
• Canonical SMILES: COC(=O)[C@@H](n1ccnc1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C18H14N4O3/c1-24-18(23)16(12-6-3-2-4-7-12)22-11-10-19-17(22)13-8-5-9-14-15(13)21-25-20-14/h2-11,16H,1H3/t16-/m0/s1
• InChIKey: PMJFVKBJQPITRC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]-2-phenylacetate
• Synonyms: methyl (2S)-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl](phenyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6969793
• LogD (pH = 7.4): 3.0070999
• Log P: 3.0135515
• Molar Refractivity: 100.2995 cm^3
• Polarizability: 35.938095 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -4.25
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5