7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 429049
• Molecular Formular: C23H20N2O3S2
• Molecular Mass: 436.5465
• Monoisotopic Mass: 436.09153451
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1csc2c1cccc2
• InChI: InChI=1S/C23H20N2O3S2/c1-2-27-19-10-15(18-13-29-20-6-4-3-5-17(18)20)9-16-12-25(7-8-28-22(16)19)23(26)21-11-24-14-30-21/h3-6,9-11,13-14H,2,7-8,12H2,1H3
• InChIKey: ICKFBYWPBKZLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-ethoxy-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): 4.1801295
• LogD (pH = 7.4): 4.1801343
• Log P: 4.1801343
• Molar Refractivity: 118.7172 cm^3
• Polarizability: 47.482162 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.07
• LOG S: -5.78
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2