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

• ChemBase ID: 429767
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCCC#C)c1ccc(s1)C
• InChI: InChI=1S/C21H23NO4S/c1-4-5-9-25-18-12-16(19-7-6-15(2)27-19)11-17-13-22(20(23)14-24-3)8-10-26-21(17)18/h1,6-7,11-12H,5,8-10,13-14H2,2-3H3
• InChIKey: UWJFLNQTUOOZAB-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-methoxyethan-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-methoxyethanone
• Synonyms: 9-(3-butyn-1-yloxy)-4-(methoxyacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.770523
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0675263
• LogD (pH = 7.4): 3.0675263
• Log P: 3.0675263
• Molar Refractivity: 105.7003 cm^3
• Polarizability: 41.52674 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.82
• LOG S: -4.56
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6