4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 644055
• Molecular Formular: C21H18N2O3S
• Molecular Mass: 378.44422
• Monoisotopic Mass: 378.10381345
• SMILES: c1(c2c(occ2)ccn1)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1nccc2c1cco2
• InChI: InChI=1S/C21H18N2O3S/c1-13-2-3-19(27-13)14-10-15-12-23(7-9-26-20(15)17(24)11-14)21-16-5-8-25-18(16)4-6-22-21/h2-6,8,10-11,24H,7,9,12H2,1H3
• InChIKey: DXCHBFSSEGOBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-furo[3,2-c]pyridin-4-yl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5618386
• LogD (pH = 7.4): 4.7722826
• Log P: 4.779144
• Molar Refractivity: 105.6544 cm^3
• Polarizability: 41.981358 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -5.21
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 2