5-fluoro-2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 552773
• Molecular Formular: C23H21FN4O2
• Molecular Mass: 404.4368432
• Monoisotopic Mass: 404.16485415
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C23H21FN4O2/c24-16-9-11-18-19(13-16)26-22(25-18)20-7-4-12-28(20)23(29)21-14-17(27-30-21)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13-14,20H,4,7-8,10,12H2,(H,25,26)
• InChIKey: STMHOVTUZQCAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.466968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7012558
• LogD (pH = 7.4): 3.8088076
• Log P: 3.810417
• Molar Refractivity: 110.5165 cm^3
• Polarizability: 42.476807 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -6.93
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5