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

• ChemBase ID: 622849
• Molecular Formular: C19H16N4O3S
• Molecular Mass: 380.42034
• Monoisotopic Mass: 380.09431139
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Cc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H16N4O3S/c1-11-20-19(22-26-11)23-6-7-25-17-13(10-23)8-12(9-15(17)24)18-21-14-4-2-3-5-16(14)27-18/h2-5,8-9,24H,6-7,10H2,1H3
• InChIKey: PUNLUCUEVBIXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8176608
• LogD (pH = 7.4): 3.8126085
• Log P: 3.817874
• Molar Refractivity: 112.7494 cm^3
• Polarizability: 39.575264 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -4.15
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2