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

• ChemBase ID: 767628
• Molecular Formular: C25H27NO4S
• Molecular Mass: 437.55118
• Monoisotopic Mass: 437.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)C(C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)C(C)C
• InChI: InChI=1S/C25H27NO4S/c1-16(2)25(27)26-8-10-29-24-18(13-26)11-17(12-22(24)30-19-7-9-28-14-19)21-15-31-23-6-4-3-5-20(21)23/h3-6,11-12,15-16,19H,7-10,13-14H2,1-2H3
• InChIKey: KRSANMGBGPTRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• Synonyms: 7-(1-benzothien-3-yl)-4-isobutyryl-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.322668
• LogD (pH = 7.4): 4.322668
• Log P: 4.322668
• Molar Refractivity: 121.1171 cm^3
• Polarizability: 49.495655 Å^3
• Polar Surface Area: 48.0 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: 4.17
• LOG S: -4.92
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3