4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 663079
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C23H26N2O3/c1-16(22-6-5-17(2)28-22)7-9-25-10-11-27-23-20(15-25)12-19(13-21(23)26)18-4-3-8-24-14-18/h3-6,8,12-14,16,26H,7,9-11,15H2,1-2H3
• InChIKey: DVQPZCCFOIOIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[3-(5-methyl-2-furyl)butyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.611256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3807007
• LogD (pH = 7.4): 3.1319697
• Log P: 3.5171392
• Molar Refractivity: 110.1899 cm^3
• Polarizability: 43.503246 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -4.8
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5