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

• ChemBase ID: 605925
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O2S/c1-24-8-4-5-17(24)14-25-9-10-27-21-16(13-25)11-15(12-19(21)26)22-23-18-6-2-3-7-20(18)28-22/h2-3,6-7,11-12,17,26H,4-5,8-10,13-14H2,1H3
• InChIKey: RFGCXJWDRXKCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.571433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6607448
• LogD (pH = 7.4): 2.216069
• Log P: 3.388578
• Molar Refractivity: 122.4784 cm^3
• Polarizability: 45.362656 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -4.43
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3