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

• ChemBase ID: 431898
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C1CCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O2S/c24-18-12-14(21-22-17-7-3-4-8-19(17)26-21)11-15-13-23(9-10-25-20(15)18)16-5-1-2-6-16/h3-4,7-8,11-12,16,24H,1-2,5-6,9-10,13H2
• InChIKey: OQEBLZIALUVAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.324516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7036443
• LogD (pH = 7.4): 4.3755827
• Log P: 4.6299286
• Molar Refractivity: 113.6613 cm^3
• Polarizability: 41.994194 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.05
• LOG S: -4.71
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2