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

• ChemBase ID: 576286
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1ccc(s1)C
• InChI: InChI=1S/C22H25NO3S/c1-5-6-10-25-19-13-17(20-8-7-16(4)27-20)12-18-14-23(22(24)15(2)3)9-11-26-21(18)19/h1,7-8,12-13,15H,6,9-11,14H2,2-4H3
• InChIKey: QVLWGCUKNCGWHM-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-methylpropan-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-methylpropan-1-one
• Synonyms: 9-(3-butyn-1-yloxy)-4-isobutyryl-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): 4.48517
• LogD (pH = 7.4): 4.48517
• Log P: 4.48517
• Molar Refractivity: 108.4483 cm^3
• Polarizability: 42.67515 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: 4.33
• LOG S: -5.76
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5