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

• ChemBase ID: 762300
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1OCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CCCO1
• InChI: InChI=1S/C21H20N2O4S/c24-16-11-13(20-22-15-4-1-2-6-18(15)28-20)10-14-12-23(7-9-27-19(14)16)21(25)17-5-3-8-26-17/h1-2,4,6,10-11,17,24H,3,5,7-9,12H2
• InChIKey: CRLOUXFALPRWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.117192
• LogD (pH = 7.4): 3.1121387
• Log P: 3.1174037
• Molar Refractivity: 115.259 cm^3
• Polarizability: 42.348885 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -4.39
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2