(2E)-1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 740971
• Molecular Formular: C28H25NO4S2
• Molecular Mass: 503.6324
• Monoisotopic Mass: 503.12250029
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)/C=C/c2sccc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C28H25NO4S2/c30-27(8-7-22-4-3-13-34-22)29-10-12-32-28-20(16-29)14-19(15-25(28)33-21-9-11-31-17-21)24-18-35-26-6-2-1-5-23(24)26/h1-8,13-15,18,21H,9-12,16-17H2/b8-7+
• InChIKey: GMEYGXAYMLMWKP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-4-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.351459
• LogD (pH = 7.4): 5.3514595
• Log P: 5.3514595
• Molar Refractivity: 139.2218 cm^3
• Polarizability: 55.726254 Å^3
• Polar Surface Area: 48.0 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: 5.9
• LOG S: -6.42
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5