7-(1-benzothiophen-3-yl)-9-methoxy-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 609214
• Molecular Formular: C21H23NO2S
• Molecular Mass: 353.47782
• Monoisotopic Mass: 353.14494998
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)CCC)csc2c1cccc2
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2OC)c1csc2c1cccc2
• InChI: InChI=1S/C21H23NO2S/c1-3-8-22-9-10-24-21-16(13-22)11-15(12-19(21)23-2)18-14-25-20-7-5-4-6-17(18)20/h4-7,11-12,14H,3,8-10,13H2,1-2H3
• InChIKey: GCOSIUOQWFLBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-methoxy-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3189604
• LogD (pH = 7.4): 4.087563
• Log P: 4.8303556
• Molar Refractivity: 103.307 cm^3
• Polarizability: 42.55559 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.85
• LOG S: -4.55
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1