7-(1,3-benzothiazol-2-yl)-4-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 674923
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCN(C)C
• Canonical SMILES: CN(CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(2)7-8-23-9-10-25-19-15(13-23)11-14(12-17(19)24)20-21-16-5-3-4-6-18(16)26-20/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: CGIJOMIWQLHXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21251796
• LogD (pH = 7.4): 1.7565084
• Log P: 2.9447536
• Molar Refractivity: 115.2672 cm^3
• Polarizability: 42.40804 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -3.99
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4