5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 573450
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)c2cc3nc(oc3cc2)C(C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C23H23FN4O2/c1-13(2)22-27-19-11-15(3-6-20(19)30-22)23(29)28-9-7-14(8-10-28)21-25-17-5-4-16(24)12-18(17)26-21/h3-6,11-14H,7-10H2,1-2H3,(H,25,26)
• InChIKey: NQHOWSATLVNNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-isopropyl-1,3-benzoxazole
• Synonyms: 5-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-isopropyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5947294
• LogD (pH = 7.4): 3.8026588
• Log P: 3.8061717
• Molar Refractivity: 110.6008 cm^3
• Polarizability: 44.14059 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -6.94
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2