7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 624940
• Molecular Formular: C29H27N3O3S2
• Molecular Mass: 529.67298
• Monoisotopic Mass: 529.14938374
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(cc(c4csc5c4cccc5)c3)OC3CCOC3)OCC2)ccc1
• Canonical SMILES: C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1cccn1c1nccs1)c1csc2c1cccc2
• InChI: InChI=1S/C29H27N3O3S2/c1-2-6-27-24(5-1)25(19-37-27)20-14-21-16-31(17-22-4-3-9-32(22)29-30-8-13-36-29)10-12-34-28(21)26(15-20)35-23-7-11-33-18-23/h1-6,8-9,13-15,19,23H,7,10-12,16-18H2
• InChIKey: IANMQPVIZVJOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3757334
• LogD (pH = 7.4): 5.678973
• Log P: 5.801287
• Molar Refractivity: 156.5687 cm^3
• Polarizability: 58.965656 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.66
• LOG S: -5.12
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6