7-(3-chlorophenyl)-4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 610126
• Molecular Formular: C20H16ClNO4
• Molecular Mass: 369.79834
• Monoisotopic Mass: 369.07678568
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cocc1
• InChI: InChI=1S/C20H16ClNO4/c21-17-3-1-2-13(9-17)15-8-16-11-22(20(24)14-4-6-25-12-14)5-7-26-19(16)18(23)10-15/h1-4,6,8-10,12,23H,5,7,11H2
• InChIKey: YPRLSETYNSONKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(3-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.754434
• LogD (pH = 7.4): 3.7519941
• Log P: 3.7544653
• Molar Refractivity: 98.4719 cm^3
• Polarizability: 38.506165 Å^3
• Polar Surface Area: 62.91 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: 3.0
• LOG S: -4.46
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2