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

• ChemBase ID: 742603
• Molecular Formular: C21H22ClN3O5
• Molecular Mass: 431.86948
• Monoisotopic Mass: 431.1247985
• SMILES: c1(nc(on1)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H22ClN3O5/c1-26-17-7-5-15(19(27-2)20(17)28-3)21-23-18(30-24-21)12-25-8-9-29-16-6-4-14(22)10-13(16)11-25/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: VWFVJBSGBWOAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.3418438
• LogD (pH = 7.4): 3.575544
• Log P: 3.5795095
• Molar Refractivity: 123.2561 cm^3
• Polarizability: 43.61271 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.9
• LOG S: -3.07
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3