9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 710337
• Molecular Formular: C22H25NO4S
• Molecular Mass: 399.5032
• Monoisotopic Mass: 399.15042929
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H25NO4S/c1-25-20-13-16(15-5-7-18(28-2)8-6-15)12-17-14-23(9-11-27-21(17)20)22(24)19-4-3-10-26-19/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3
• InChIKey: IPIZEEWRJDKRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-[4-(methylthio)phenyl]-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.88644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3737442
• LogD (pH = 7.4): 3.3737442
• Log P: 3.3737442
• Molar Refractivity: 111.4641 cm^3
• Polarizability: 44.51989 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -3.58
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2