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

• ChemBase ID: 766170
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCNC2
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1cccs1
• InChI: InChI=1S/C14H15NO2S/c1-16-12-8-10(13-3-2-6-18-13)7-11-9-15-4-5-17-14(11)12/h2-3,6-8,15H,4-5,9H2,1H3
• InChIKey: QKPOAUPXFNLXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45607364
• LogD (pH = 7.4): 1.1429819
• Log P: 2.4691005
• Molar Refractivity: 72.2895 cm^3
• Polarizability: 29.444899 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: 2.42
• LOG S: -2.17
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2