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

• ChemBase ID: 857207
• Molecular Formular: C22H23NO2S
• Molecular Mass: 365.48852
• Monoisotopic Mass: 365.14494998
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO2S/c1-16-3-5-18(6-4-16)19-11-20-14-23(13-17-7-10-26-15-17)8-9-25-22(20)21(12-19)24-2/h3-7,10-12,15H,8-9,13-14H2,1-2H3
• InChIKey: YTLCHFYFIJFKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(4-methylphenyl)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2700422
• LogD (pH = 7.4): 4.8278794
• Log P: 5.093337
• Molar Refractivity: 107.4539 cm^3
• Polarizability: 42.665283 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.47
• LOG S: -4.77
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3