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

• ChemBase ID: 545876
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCCO
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N2O3S/c22-8-3-6-21-7-9-24-18-14(12-21)10-13(11-16(18)23)19-20-15-4-1-2-5-17(15)25-19/h1-2,4-5,10-11,22-23H,3,6-9,12H2
• InChIKey: FCSPSRINURWZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4440215
• LogD (pH = 7.4): 2.7016962
• Log P: 2.816735
• Molar Refractivity: 108.4058 cm^3
• Polarizability: 39.641117 Å^3
• Polar Surface Area: 65.82 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: 2.57
• LOG S: -2.99
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4