2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 789013
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CCC(CC1)O)c2)Cc1c(F)cccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3/c23-18-4-2-1-3-15(18)14-21-25-19-6-5-16(13-20(19)29-21)22(28)24-9-12-26-10-7-17(27)8-11-26/h1-6,13,17,27H,7-12,14H2,(H,24,28)
• InChIKey: MDUWAURLHXJKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[2-(4-hydroxy-1-piperidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3696375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25271836
• LogD (pH = 7.4): 1.4205791
• Log P: 1.8309923
• Molar Refractivity: 107.8206 cm^3
• Polarizability: 41.98314 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -4.15
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6