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

• ChemBase ID: 431912
• Molecular Formular: C20H15N3O3S2
• Molecular Mass: 409.4814
• Monoisotopic Mass: 409.05548336
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1ncsc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cscn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H15N3O3S2/c24-16-8-12(19-22-14-3-1-2-4-17(14)28-19)7-13-9-23(5-6-26-18(13)16)20(25)15-10-27-11-21-15/h1-4,7-8,10-11,24H,5-6,9H2
• InChIKey: PYUQDFKDWGOUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.572377
• LogD (pH = 7.4): 3.5673237
• Log P: 3.5725892
• Molar Refractivity: 117.0262 cm^3
• Polarizability: 42.196354 Å^3
• Polar Surface Area: 75.55 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: 2.82
• LOG S: -4.59
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2