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

• ChemBase ID: 864631
• Molecular Formular: C21H17N3O3S
• Molecular Mass: 391.44298
• Monoisotopic Mass: 391.09906242
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1[nH]ccc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc[nH]1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H17N3O3S/c25-17-11-13(20-23-15-4-1-2-6-18(15)28-20)10-14-12-24(8-9-27-19(14)17)21(26)16-5-3-7-22-16/h1-7,10-11,22,25H,8-9,12H2
• InChIKey: BVEYCJUSWGFYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5276196
• LogD (pH = 7.4): 3.5225656
• Log P: 3.5278313
• Molar Refractivity: 116.8261 cm^3
• Polarizability: 42.106003 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.6
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2