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

• ChemBase ID: 556888
• Molecular Formular: C16H14ClN5O2
• Molecular Mass: 343.76766
• Monoisotopic Mass: 343.08360239
• SMILES: c1(nc(on1)CN1Cc2c(OCC1)ccc(c2)Cl)c1nccnc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H14ClN5O2/c17-12-1-2-14-11(7-12)9-22(5-6-23-14)10-15-20-16(21-24-15)13-8-18-3-4-19-13/h1-4,7-8H,5-6,9-10H2
• InChIKey: CVQYZFCVDWTMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8654251
• LogD (pH = 7.4): 2.0837092
• Log P: 2.0873408
• Molar Refractivity: 99.1807 cm^3
• Polarizability: 34.271507 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.86
• LOG S: -1.66
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 3