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

• ChemBase ID: 719679
• Molecular Formular: C20H16ClNO4
• Molecular Mass: 369.79834
• Monoisotopic Mass: 369.07678568
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccco1
• InChI: InChI=1S/C20H16ClNO4/c21-16-4-1-3-13(10-16)14-9-15-12-22(20(24)18-5-2-7-25-18)6-8-26-19(15)17(23)11-14/h1-5,7,9-11,23H,6,8,12H2
• InChIKey: NFHWBOUMIKNBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6744354
• LogD (pH = 7.4): 3.6719952
• Log P: 3.6744666
• Molar Refractivity: 98.3494 cm^3
• Polarizability: 38.50958 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: 3.17
• LOG S: -4.6
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2