9-(but-3-yn-1-yloxy)-4-(2-methoxybenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 599532
• Molecular Formular: C26H25NO4S
• Molecular Mass: 447.546
• Monoisotopic Mass: 447.15042929
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1)c1c(OC)cccc1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1OC)c1ccc(s1)C
• InChI: InChI=1S/C26H25NO4S/c1-4-5-13-30-23-16-19(24-11-10-18(2)32-24)15-20-17-27(12-14-31-25(20)23)26(28)21-8-6-7-9-22(21)29-3/h1,6-11,15-16H,5,12-14,17H2,2-3H3
• InChIKey: DENXVCHZLJLVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(but-3-yn-1-yloxy)-4-(2-methoxybenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-(but-3-yn-1-yloxy)-4-(2-methoxybenzoyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-(3-butyn-1-yloxy)-4-(2-methoxybenzoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.938151
• LogD (pH = 7.4): 4.938151
• Log P: 4.938151
• Molar Refractivity: 126.3806 cm^3
• Polarizability: 49.045277 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: 5.94
• LOG S: -7.03
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6