methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 384242
• Molecular Formular: C17H17FN4O3
• Molecular Mass: 344.3402832
• Monoisotopic Mass: 344.12846864
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H17FN4O3/c1-24-17(23)13-9-25-15(19-13)8-22-6-2-3-14(22)16-20-11-5-4-10(18)7-12(11)21-16/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,20,21)
• InChIKey: VRJNZRRZJOVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8807364
• LogD (pH = 7.4): 2.1584048
• Log P: 1.9633812
• Molar Refractivity: 86.6432 cm^3
• Polarizability: 34.353336 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -2.24
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5