9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 513275
• Molecular Formular: C27H26N2O2S
• Molecular Mass: 442.57254
• Monoisotopic Mass: 442.17149908
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H26N2O2S/c1-30-26-16-22(20-6-8-24(32-2)9-7-20)15-23-18-29(12-13-31-27(23)26)17-19-5-10-25-21(14-19)4-3-11-28-25/h3-11,14-16H,12-13,17-18H2,1-2H3
• InChIKey: HWBKPPVQMKGFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-[4-(methylthio)phenyl]-4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4740887
• LogD (pH = 7.4): 5.165192
• Log P: 5.5853453
• Molar Refractivity: 131.9871 cm^3
• Polarizability: 53.856236 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.77
• LOG S: -5.7
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3