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

• ChemBase ID: 322292
• Molecular Formular: C24H19ClN2O3S2
• Molecular Mass: 483.00226
• Monoisotopic Mass: 482.05256216
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)c1cncs1
• InChI: InChI=1S/C24H19ClN2O3S2/c25-20-3-1-2-17(9-20)18-8-19-12-27(24(28)22-11-26-15-32-22)5-6-29-23(19)21(10-18)30-13-16-4-7-31-14-16/h1-4,7-11,14-15H,5-6,12-13H2
• InChIKey: WPRNGZVQXLQAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.056257
• LogD (pH = 7.4): 5.056261
• Log P: 5.056261
• Molar Refractivity: 127.1517 cm^3
• Polarizability: 49.596497 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.63
• LOG S: -6.4
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5