1-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 568477
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c12c(nsn1)ccc(c2)CNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H26N4O3S/c26-18(14-25-6-8-27-9-7-25)15-28-19-3-1-2-16(10-19)12-22-13-17-4-5-20-21(11-17)24-29-23-20/h1-5,10-11,18,22,26H,6-9,12-15H2
• InChIKey: KXSVZUBFWGLVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078803
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7022442
• LogD (pH = 7.4): 0.94156015
• Log P: 2.4118347
• Molar Refractivity: 113.9203 cm^3
• Polarizability: 45.264477 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.69
• LOG S: -2.17
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 9