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

• ChemBase ID: 837414
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1OCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCCO1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c24-18-11-14(21-22-17-5-1-2-6-19(17)27-21)10-15-12-23(7-9-26-20(15)18)13-16-4-3-8-25-16/h1-2,5-6,10-11,16,24H,3-4,7-9,12-13H2
• InChIKey: FRLBSQAOVWURSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.559526
• LogD (pH = 7.4): 3.7652009
• Log P: 3.8654664
• Molar Refractivity: 115.5028 cm^3
• Polarizability: 42.669666 Å^3
• Polar Surface Area: 54.82 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: 3.49
• LOG S: -3.96
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3