7-chloro-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 400460
• Molecular Formular: C19H17ClFN3O2
• Molecular Mass: 373.8085832
• Monoisotopic Mass: 373.0993327
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H17ClFN3O2/c20-15-5-6-17-14(9-15)11-24(7-8-25-17)12-19-22-18(23-26-19)10-13-3-1-2-4-16(13)21/h1-6,9H,7-8,10-12H2
• InChIKey: PUCKTLYOTCPBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1686964
• LogD (pH = 7.4): 4.275956
• Log P: 4.2775106
• Molar Refractivity: 98.0181 cm^3
• Polarizability: 36.79511 Å^3
• Polar Surface Area: 51.39 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: 4.14
• LOG S: -3.63
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4