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

• ChemBase ID: 743608
• Molecular Formular: C23H23NO3S2
• Molecular Mass: 425.56362
• Monoisotopic Mass: 425.1119356
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1ccc(cc1)SC
• InChI: InChI=1S/C23H23NO3S2/c1-26-21-13-18(17-3-5-20(28-2)6-4-17)12-19-14-24(8-9-27-23(19)21)22(25)11-16-7-10-29-15-16/h3-7,10,12-13,15H,8-9,11,14H2,1-2H3
• InChIKey: LGPIZIYLYLKEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5448937
• LogD (pH = 7.4): 4.5448937
• Log P: 4.5448937
• Molar Refractivity: 119.5521 cm^3
• Polarizability: 47.2751 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -5.57
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3