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

• ChemBase ID: 720575
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H21N3O3S/c25-17-12-14(20-22-16-5-1-2-6-18(16)28-20)11-15-13-24(9-10-27-19(15)17)21(26)23-7-3-4-8-23/h1-2,5-6,11-12,25H,3-4,7-10,13H2
• InChIKey: NXYPRIAXSQFJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1931639
• LogD (pH = 7.4): 3.188109
• Log P: 3.1933756
• Molar Refractivity: 117.5304 cm^3
• Polarizability: 42.790413 Å^3
• Polar Surface Area: 65.9 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: 3.86
• LOG S: -5.38
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 1