2-(2H-1,3-benzodioxol-5-yl)-1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 358790
• Molecular Formular: C26H22N2O5S
• Molecular Mass: 474.52828
• Monoisotopic Mass: 474.12494281
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)Cc1cc3c(OCO3)cc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H22N2O5S/c1-30-22-13-17(26-27-19-4-2-3-5-23(19)34-26)12-18-14-28(8-9-31-25(18)22)24(29)11-16-6-7-20-21(10-16)33-15-32-20/h2-7,10,12-13H,8-9,11,14-15H2,1H3
• InChIKey: XDVGQFIVXUGFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2770944
• LogD (pH = 7.4): 4.277237
• Log P: 4.277239
• Molar Refractivity: 136.4904 cm^3
• Polarizability: 50.828316 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.06
• LOG S: -4.84
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3