1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 348733
• Molecular Formular: C24H23N3O3S
• Molecular Mass: 433.52272
• Monoisotopic Mass: 433.14601261
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)Cn2nccc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)Cn1cccn1)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O3S/c1-2-29-21-13-17(20-16-31-22-7-4-3-6-19(20)22)12-18-14-26(10-11-30-24(18)21)23(28)15-27-9-5-8-25-27/h3-9,12-13,16H,2,10-11,14-15H2,1H3
• InChIKey: ATQDABHVFPRIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6370502
• LogD (pH = 7.4): 3.637161
• Log P: 3.6371624
• Molar Refractivity: 131.4565 cm^3
• Polarizability: 48.566856 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.95
• LOG S: -5.6
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3