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

• ChemBase ID: 736560
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H21NO4S/c1-25-20-12-17(15-3-5-19(28-2)6-4-15)11-18-13-23(8-10-27-21(18)20)22(24)16-7-9-26-14-16/h3-7,9,11-12,14H,8,10,13H2,1-2H3
• InChIKey: ROFZSMSLKLNCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.924532
• LogD (pH = 7.4): 3.924532
• Log P: 3.924532
• Molar Refractivity: 110.9083 cm^3
• Polarizability: 43.43267 Å^3
• Polar Surface Area: 51.91 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: 4.51
• LOG S: -4.52
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2