7-(3-chlorophenyl)-9-methoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 571105
• Molecular Formular: C20H17ClN2O3S
• Molecular Mass: 400.87858
• Monoisotopic Mass: 400.06484109
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H17ClN2O3S/c1-25-17-9-14(13-3-2-4-16(21)8-13)7-15-11-23(5-6-26-19(15)17)20(24)18-10-22-12-27-18/h2-4,7-10,12H,5-6,11H2,1H3
• InChIKey: SCBACQGXRDKFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-methoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-methoxy-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-methoxy-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5513418
• LogD (pH = 7.4): 3.551346
• Log P: 3.551346
• Molar Refractivity: 105.4333 cm^3
• Polarizability: 41.35191 Å^3
• Polar Surface Area: 51.66 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: 4.22
• LOG S: -4.36
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2