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

• ChemBase ID: 508246
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C
• Canonical SMILES: CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H16N2O2S/c1-19-6-7-21-16-12(10-19)8-11(9-14(16)20)17-18-13-4-2-3-5-15(13)22-17/h2-5,8-9,20H,6-7,10H2,1H3
• InChIKey: KCEWRRHOSYSHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2428713
• LogD (pH = 7.4): 3.3646998
• Log P: 3.4468772
• Molar Refractivity: 97.2481 cm^3
• Polarizability: 35.349422 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -3.4
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 1