N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 317707
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H19FN2O3/c22-16-8-5-14(6-9-16)11-17-12-20(27-24-17)21(25)23-13-18-10-7-15-3-1-2-4-19(15)26-18/h1-6,8-9,12,18H,7,10-11,13H2,(H,23,25)/t18-/m1/s1
• InChIKey: DJRHHTHLKFRSMA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(4-fluorobenzyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.413113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6287937
• LogD (pH = 7.4): 3.6287572
• Log P: 3.6287944
• Molar Refractivity: 99.0154 cm^3
• Polarizability: 37.031742 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -6.44
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5