2-[(2-fluorophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 849206
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: n1c(oc2c1ccc(C(=O)NCC1(O)CCCCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H23FN2O3/c23-17-7-3-2-6-15(17)13-20-25-18-9-8-16(12-19(18)28-20)21(26)24-14-22(27)10-4-1-5-11-22/h2-3,6-9,12,27H,1,4-5,10-11,13-14H2,(H,24,26)
• InChIKey: MPJOQWLKVDNAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.527223
• LogD (pH = 7.4): 3.5272255
• Log P: 3.5272255
• Molar Refractivity: 103.2733 cm^3
• Polarizability: 40.45444 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.13
• LOG S: -5.81
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5