N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 495330
• Molecular Formular: C20H20FN5O3
• Molecular Mass: 397.4029032
• Monoisotopic Mass: 397.15501775
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc(cc1O)n1cnnn1)CC1CCCO1
• InChI: InChI=1S/C20H20FN5O3/c21-15-5-3-14(4-6-15)11-25(12-17-2-1-9-29-17)20(28)18-8-7-16(10-19(18)27)26-13-22-23-24-26/h3-8,10,13,17,27H,1-2,9,11-12H2
• InChIKey: YZYOQVPCWJXRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-hydroxy-N-(oxolan-2-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-(4-fluorobenzyl)-2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -4.16
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 106.9293 cm^3
• Polarizability: 39.426807 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9394834
• LogD (pH = 7.4): 2.843283
• Log P: 2.9408612
• Acid pKa: 7.9946904