1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopropylethan-1-one

• ChemBase ID: 818048
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CC1CC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C21H20N2O3S/c24-17-11-14(21-22-16-3-1-2-4-18(16)27-21)10-15-12-23(7-8-26-20(15)17)19(25)9-13-5-6-13/h1-4,10-11,13,24H,5-9,12H2
• InChIKey: DHUVLDGNYPIEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopropylethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-cyclopropylethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(cyclopropylacetyl)-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): 3.6419575
• LogD (pH = 7.4): 3.6369042
• Log P: 3.6421692
• Molar Refractivity: 113.4936 cm^3
• Polarizability: 41.65469 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -5.26
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3