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

• ChemBase ID: 697166
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(O)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C19H20N2O3S/c1-12(22)10-21-6-7-24-18-14(11-21)8-13(9-16(18)23)19-20-15-4-2-3-5-17(15)25-19/h2-5,8-9,12,22-23H,6-7,10-11H2,1H3
• InChIKey: MEVUDXZFDJVSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8218057
• LogD (pH = 7.4): 3.0631907
• Log P: 3.1733503
• Molar Refractivity: 107.9592 cm^3
• Polarizability: 39.641117 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.57
• LOG S: -3.84
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3