2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 779601
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H23N3O3S/c1-13(2)22-19(26)12-24-7-8-27-20-15(11-24)9-14(10-17(20)25)21-23-16-5-3-4-6-18(16)28-21/h3-6,9-10,13,25H,7-8,11-12H2,1-2H3,(H,22,26)
• InChIKey: PZAUDYGRBYBJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropylacetamide
• Synonyms: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8082757
• LogD (pH = 7.4): 3.10413
• Log P: 3.114977
• Molar Refractivity: 119.219 cm^3
• Polarizability: 43.91135 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.9
• LOG S: -5.43
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4