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

• ChemBase ID: 589705
• Molecular Formular: C28H23N3O3S2
• Molecular Mass: 513.63052
• Monoisotopic Mass: 513.11808361
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1cncs1)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C28H23N3O3S2/c32-28(26-15-29-18-36-26)31-10-12-34-27-20(16-31)13-19(23-17-35-25-7-2-1-6-22(23)25)14-24(27)33-11-8-21-5-3-4-9-30-21/h1-7,9,13-15,17-18H,8,10-12,16H2
• InChIKey: QGXFCEAYOKDLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-[2-(2-pyridinyl)ethoxy]-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4606595
• LogD (pH = 7.4): 4.645602
• Log P: 4.6486115
• Molar Refractivity: 140.6015 cm^3
• Polarizability: 56.10292 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.14
• LOG S: -7.1
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6