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

• ChemBase ID: 345133
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CCCC1
• InChI: InChI=1S/C22H22N2O3S/c25-18-12-15(21-23-17-7-3-4-8-19(17)28-21)11-16-13-24(9-10-27-20(16)18)22(26)14-5-1-2-6-14/h3-4,7-8,11-12,14,25H,1-2,5-6,9-10,13H2
• InChIKey: YVTVGXDQKNOFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.342493
• LogD (pH = 7.4): 4.33744
• Log P: 4.3427052
• Molar Refractivity: 118.1205 cm^3
• Polarizability: 43.49725 Å^3
• Polar Surface Area: 62.66 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: 4.45
• LOG S: -5.88
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2