1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 438260
• Molecular Formular: C23H25NO3S
• Molecular Mass: 395.5145
• Monoisotopic Mass: 395.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCCC#C)c1ccc(s1)C
• InChI: InChI=1S/C23H25NO3S/c1-4-6-8-22(25)24-11-13-27-23-19(16-24)14-18(21-10-9-17(3)28-21)15-20(23)26-12-7-5-2/h2,4,9-10,14-15H,1,6-8,11-13,16H2,3H3
• InChIKey: YRKSFZAXTHCLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.527333
• LogD (pH = 7.4): 4.5273333
• Log P: 4.5273333
• Molar Refractivity: 113.1199 cm^3
• Polarizability: 44.278366 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -6.23
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8