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

• ChemBase ID: 528201
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: c12c(nsn1)ccc(c2)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O2S/c28-23(13-17-4-2-1-3-5-17)19-7-9-24-20(14-19)16-27(10-11-29-24)15-18-6-8-21-22(12-18)26-30-25-21/h1-9,12,14,23,28H,10-11,13,15-16H2
• InChIKey: JTXAELKONWUPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6371949
• LogD (pH = 7.4): 4.6966352
• Log P: 4.7591
• Molar Refractivity: 120.0436 cm^3
• Polarizability: 47.043262 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -4.67
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5