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

• ChemBase ID: 446062
• Molecular Formular: C21H16N2O4S
• Molecular Mass: 392.42774
• Monoisotopic Mass: 392.083078
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1cocc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H16N2O4S/c24-17-10-14(20-22-16-3-1-2-4-18(16)28-20)9-15-11-23(6-8-27-19(15)17)21(25)13-5-7-26-12-13/h1-5,7,9-10,12,24H,6,8,11H2
• InChIKey: JLEYRBORNBFRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6679797
• LogD (pH = 7.4): 3.662926
• Log P: 3.6681914
• Molar Refractivity: 114.7032 cm^3
• Polarizability: 41.26575 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: 3.46
• LOG S: -5.02
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2