4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 354341
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1(nc(cc1C)C)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-10-15(2)24(22-14)7-6-23-8-9-26-21-18(13-23)11-17(12-19(21)25)20-5-4-16(3)27-20/h4-5,10-12,25H,6-9,13H2,1-3H3
• InChIKey: PIFSUVZGQRICNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.524322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4229062
• LogD (pH = 7.4): 3.7695735
• Log P: 3.9126277
• Molar Refractivity: 120.8918 cm^3
• Polarizability: 42.816807 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.34
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4