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

• ChemBase ID: 823553
• Molecular Formular: C18H17ClN2O2S
• Molecular Mass: 360.85778
• Monoisotopic Mass: 360.06992647
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)ccc(c2)Cl)C)c1sccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H17ClN2O2S/c1-12-15(20-18(23-12)17-3-2-8-24-17)11-21-6-7-22-16-5-4-14(19)9-13(16)10-21/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: SZUIHJBPCVGJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.555313
• LogD (pH = 7.4): 3.931118
• Log P: 3.938807
• Molar Refractivity: 105.8407 cm^3
• Polarizability: 37.320694 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -3.99
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3