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

• ChemBase ID: 343010
• Molecular Formular: C26H25NO3S
• Molecular Mass: 431.5466
• Monoisotopic Mass: 431.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(s1)C
• InChI: InChI=1S/C26H25NO3S/c1-3-4-13-29-23-17-21(24-11-10-19(2)31-24)16-22-18-27(12-14-30-26(22)23)25(28)15-20-8-6-5-7-9-20/h1,5-11,16-17H,4,12-15,18H2,2H3
• InChIKey: NEWMWQZUHODAQB-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]-2-phenylethan-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]-2-phenylethanone
• Synonyms: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.075988
• LogD (pH = 7.4): 5.075988
• Log P: 5.075988
• Molar Refractivity: 123.9688 cm^3
• Polarizability: 48.595108 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.23
• LOG S: -7.09
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7