7-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 435296
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N4O2S/c25-17-8-13(20-23-16-3-1-2-4-18(16)27-20)7-14-10-24(5-6-26-19(14)17)11-15-9-21-12-22-15/h1-4,7-9,12,25H,5-6,10-11H2,(H,21,22)
• InChIKey: VQWJZFWLZOQYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4328787
• LogD (pH = 7.4): 3.0975459
• Log P: 3.1343522
• Molar Refractivity: 114.2933 cm^3
• Polarizability: 41.74538 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -3.08
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3