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

• ChemBase ID: 518917
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c12c(nsn1)ccc(c2)CN1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)nsn2)C1CCCCC1
• InChI: InChI=1S/C23H27N3O2S/c27-23(17-4-2-1-3-5-17)18-7-9-22-19(13-18)15-26(10-11-28-22)14-16-6-8-20-21(12-16)25-29-24-20/h6-9,12-13,17,23,27H,1-5,10-11,14-15H2
• InChIKey: TZQVESDOJGTREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7382612
• LogD (pH = 7.4): 4.797772
• Log P: 4.860249
• Molar Refractivity: 116.421 cm^3
• Polarizability: 45.99738 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.96
• LOG S: -4.28
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4