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

• ChemBase ID: 560923
• Molecular Formular: C22H22N2O4S
• Molecular Mass: 410.48608
• Monoisotopic Mass: 410.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CCOCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CCOCC1
• InChI: InChI=1S/C22H22N2O4S/c25-18-12-15(21-23-17-3-1-2-4-19(17)29-21)11-16-13-24(7-10-28-20(16)18)22(26)14-5-8-27-9-6-14/h1-4,11-12,14,25H,5-10,13H2
• InChIKey: XNANRGBFPHNVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0945654
• LogD (pH = 7.4): 3.0895123
• Log P: 3.0947773
• Molar Refractivity: 120.27 cm^3
• Polarizability: 44.18932 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: 3.12
• LOG S: -4.86
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2