2-cyclopropyl-6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 819013
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3oc(nc3cc2)C2CC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H19FN4O2/c23-14-6-8-15-17(11-14)25-20(24-15)18-2-1-9-27(18)22(28)13-5-7-16-19(10-13)29-21(26-16)12-3-4-12/h5-8,10-12,18H,1-4,9H2,(H,24,25)
• InChIKey: YGGXUTOLZZTSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclopropyl-6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.466995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.255903
• LogD (pH = 7.4): 3.3634627
• Log P: 3.3650723
• Molar Refractivity: 103.7876 cm^3
• Polarizability: 41.57114 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -6.21
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3