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

• ChemBase ID: 690068
• Molecular Formular: C18H17NO2S
• Molecular Mass: 311.39808
• Monoisotopic Mass: 311.09799979
• SMILES: c1(c2cc3c(c(c2)OC)OCCNC3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1csc2c1cccc2
• InChI: InChI=1S/C18H17NO2S/c1-20-16-9-12(8-13-10-19-6-7-21-18(13)16)15-11-22-17-5-3-2-4-14(15)17/h2-5,8-9,11,19H,6-7,10H2,1H3
• InChIKey: GHJJRVMUBJYFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6311564
• LogD (pH = 7.4): 2.2203753
• Log P: 3.5679774
• Molar Refractivity: 88.7397 cm^3
• Polarizability: 37.01511 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -4.53
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2