2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 606637
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: n1c(oc2c1cc(C(=O)N[C@@H]1[C@H](CN(C1)C)OC)cc2)c1cc(F)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24-10-16(18(11-24)26-2)22-19(25)12-6-7-17-15(9-12)23-20(27-17)13-4-3-5-14(21)8-13/h3-9,16,18H,10-11H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: WXNMFXSILHUNNZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.537826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5037879
• LogD (pH = 7.4): 2.1352642
• Log P: 2.481332
• Molar Refractivity: 108.4502 cm^3
• Polarizability: 39.13217 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.96
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4