7-(1,3-benzothiazol-2-yl)-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 649730
• Molecular Formular: C25H20N4O2S
• Molecular Mass: 440.5169
• Monoisotopic Mass: 440.1306969
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc2nccnc2cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)nccn2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H20N4O2S/c30-22-13-17(25-28-20-3-1-2-4-23(20)32-25)12-18-15-29(9-10-31-24(18)22)14-16-5-6-19-21(11-16)27-8-7-26-19/h1-8,11-13,30H,9-10,14-15H2
• InChIKey: PKZVOQYTZRCKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(quinoxalin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(6-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.33949
• LogD (pH = 7.4): 4.4238086
• Log P: 4.497183
• Molar Refractivity: 133.2531 cm^3
• Polarizability: 50.702686 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -5.2
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3