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

• ChemBase ID: 583940
• Molecular Formular: C21H23NO3S
• Molecular Mass: 369.47722
• Monoisotopic Mass: 369.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)CC
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CC)c1ccc(s1)C
• InChI: InChI=1S/C21H23NO3S/c1-4-6-10-24-18-13-16(19-8-7-15(3)26-19)12-17-14-22(20(23)5-2)9-11-25-21(17)18/h1,7-8,12-13H,5-6,9-11,14H2,2-3H3
• InChIKey: QUGGWHNSKCBRPK-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]propan-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]propan-1-one
• Synonyms: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9421837
• LogD (pH = 7.4): 3.9421837
• Log P: 3.9421837
• Molar Refractivity: 103.8738 cm^3
• Polarizability: 40.83256 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.02
• LOG S: -5.51
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5