2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 408217
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C20H23NO4S/c1-23-13-19(22)21-8-9-25-20-16(12-21)10-15(11-18(20)24-2)14-4-6-17(26-3)7-5-14/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: ICHNRWXVZNOSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: 9-methoxy-4-(methoxyacetyl)-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.43
• LOG S: -2.92
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.7559905
• LogD (pH = 7.4): 2.7559905
• Log P: 2.7559905
• Molar Refractivity: 104.1778 cm^3
• Polarizability: 41.564865 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.770523
• H Acceptors: 4
• H Donor: 0