7-(1,3-benzothiazol-2-yl)-4-[3-(dimethylamino)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 368553
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H25N3O2S/c1-23(2)8-5-9-24-10-11-26-20-16(14-24)12-15(13-18(20)25)21-22-17-6-3-4-7-19(17)27-21/h3-4,6-7,12-13,25H,5,8-11,14H2,1-2H3
• InChIKey: FDVNYGQEUFOHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.162568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23553814
• LogD (pH = 7.4): 1.2806647
• Log P: 2.639247
• Molar Refractivity: 120.1326 cm^3
• Polarizability: 44.25327 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -4.23
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5