2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

• ChemBase ID: 443001
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: c12c(nsn1)ccc(c2)CN1Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)nsn2)(COc1ccccc1)O
• InChI: InChI=1S/C25H25N3O3S/c1-25(29,17-31-21-5-3-2-4-6-21)20-8-10-24-19(14-20)16-28(11-12-30-24)15-18-7-9-22-23(13-18)27-32-26-22/h2-10,13-14,29H,11-12,15-17H2,1H3
• InChIKey: URAFYWHPTQPGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5781324
• LogD (pH = 7.4): 4.612287
• Log P: 4.6705923
• Molar Refractivity: 125.8664 cm^3
• Polarizability: 49.630024 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.58
• LOG S: -5.14
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6