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

• ChemBase ID: 839733
• Molecular Formular: C21H20N2O5S
• Molecular Mass: 412.4589
• Monoisotopic Mass: 412.10929275
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1OCCOC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1COCCO1
• InChI: InChI=1S/C21H20N2O5S/c24-16-10-13(20-22-15-3-1-2-4-18(15)29-20)9-14-11-23(5-6-28-19(14)16)21(25)17-12-26-7-8-27-17/h1-4,9-10,17,24H,5-8,11-12H2
• InChIKey: SLDXPPUDBBKHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310689
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4928942
• LogD (pH = 7.4): 2.4878407
• Log P: 2.493106
• Molar Refractivity: 116.7925 cm^3
• Polarizability: 43.05329 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -4.54
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 2