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

• ChemBase ID: 722564
• Molecular Formular: C23H25NO3S
• Molecular Mass: 395.5145
• Monoisotopic Mass: 395.15551467
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(s1)C
• InChI: InChI=1S/C23H25NO3S/c1-3-4-11-26-20-14-18(21-9-8-16(2)28-21)13-19-15-24(10-12-27-22(19)20)23(25)17-6-5-7-17/h1,8-9,13-14,17H,4-7,10-12,15H2,2H3
• InChIKey: BPGMUWSOJIAJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4660125
• LogD (pH = 7.4): 4.466013
• Log P: 4.466013
• Molar Refractivity: 111.2471 cm^3
• Polarizability: 43.78749 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: 4.41
• LOG S: -6.12
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6