1-(morpholin-4-yl)-3-[3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 424073
• Molecular Formular: C18H27N5O3S
• Molecular Mass: 393.50368
• Monoisotopic Mass: 393.18346075
• SMILES: n1c([nH]nc1)SCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCSc1[nH]ncn1
• InChI: InChI=1S/C18H27N5O3S/c24-16(12-23-5-7-25-8-6-23)13-26-17-3-1-2-15(10-17)11-19-4-9-27-18-20-14-21-22-18/h1-3,10,14,16,19,24H,4-9,11-13H2,(H,20,21,22)
• InChIKey: ZMQPMMXOGNTSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3136125
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.060398
• LogD (pH = 7.4): -0.7473383
• Log P: -0.5531846
• Molar Refractivity: 108.2112 cm^3
• Polarizability: 41.659946 Å^3
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.31
• LOG S: -1.57
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 11