6-methoxy-3-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 866187
• Molecular Formular: C28H28N2O5S
• Molecular Mass: 504.59732
• Monoisotopic Mass: 504.17189301
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(c(cc(c3)c3ccc(SC)cc3)OC)OCC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C28H28N2O5S/c1-33-20-6-9-22-23(28(32)29-24(22)14-20)15-26(31)30-10-11-35-27-19(16-30)12-18(13-25(27)34-2)17-4-7-21(36-3)8-5-17/h4-9,12-14,23H,10-11,15-16H2,1-3H3,(H,29,32)
• InChIKey: QPKYXSAASMELEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-methoxy-3-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-1,3-dihydroindol-2-one
• Synonyms: 6-methoxy-3-{2-[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7351496
• LogD (pH = 7.4): 3.735147
• Log P: 3.7351499
• Molar Refractivity: 141.9697 cm^3
• Polarizability: 55.289307 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -6.0
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3