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

• ChemBase ID: 782318
• Molecular Formular: C23H18N2O4S
• Molecular Mass: 418.46502
• Monoisotopic Mass: 418.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1c(O)cccc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H18N2O4S/c26-18-7-3-1-5-16(18)23(28)25-9-10-29-21-15(13-25)11-14(12-19(21)27)22-24-17-6-2-4-8-20(17)30-22/h1-8,11-12,26-27H,9-10,13H2
• InChIKey: DVBODKRVRMFOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.14027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8732495
• LogD (pH = 7.4): 4.8016167
• Log P: 4.8743806
• Molar Refractivity: 124.1707 cm^3
• Polarizability: 44.99876 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.67
• LOG S: -4.8
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2