7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 558462
• Molecular Formular: C20H16ClFN2O4
• Molecular Mass: 402.8034432
• Monoisotopic Mass: 402.0782629
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C20H16ClFN2O4/c21-14-5-6-17-13(9-14)10-24(7-8-26-17)20(25)16-11-28-19(23-16)12-27-18-4-2-1-3-15(18)22/h1-6,9,11H,7-8,10,12H2
• InChIKey: HVLOGZBPEDFQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-({2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3809717
• LogD (pH = 7.4): 3.3809717
• Log P: 3.3809717
• Molar Refractivity: 99.798 cm^3
• Polarizability: 37.97917 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.73
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4