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

• ChemBase ID: 795127
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-20-10-17(24)22-6-7-25-18-13(11-22)8-12(9-15(18)23)19-21-14-4-2-3-5-16(14)26-19/h2-5,8-9,20,23H,6-7,10-11H2,1H3
• InChIKey: YUBRCIVRJFZSMX-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-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(N-methylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.430796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7884107
• LogD (pH = 7.4): 0.7641978
• Log P: 1.804437
• Molar Refractivity: 109.6536 cm^3
• Polarizability: 40.226547 Å^3
• Polar Surface Area: 74.69 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: 2.5
• LOG S: -4.03
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3