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

• ChemBase ID: 667066
• Molecular Formular: C21H16N2O4S
• Molecular Mass: 392.42774
• Monoisotopic Mass: 392.083078
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1occc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H16N2O4S/c24-16-11-13(20-22-15-4-1-2-6-18(15)28-20)10-14-12-23(7-9-27-19(14)16)21(25)17-5-3-8-26-17/h1-6,8,10-11,24H,7,9,12H2
• InChIKey: PUUWITVSBNTUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3106575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.587981
• LogD (pH = 7.4): 3.5829272
• Log P: 3.5881927
• Molar Refractivity: 114.5807 cm^3
• Polarizability: 41.269176 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -5.16
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2