4-(furan-3-ylmethyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 491887
• Molecular Formular: C19H19NO3S
• Molecular Mass: 341.42406
• Monoisotopic Mass: 341.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cocc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cocc1
• InChI: InChI=1S/C19H19NO3S/c1-13-2-3-18(24-13)15-8-16-11-20(10-14-4-6-22-12-14)5-7-23-19(16)17(21)9-15/h2-4,6,8-9,12,21H,5,7,10-11H2,1H3
• InChIKey: RDAQZHRSTUHWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-furylmethyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.523156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1346421
• LogD (pH = 7.4): 4.1565347
• Log P: 4.216834
• Molar Refractivity: 95.2842 cm^3
• Polarizability: 37.581863 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.5
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3