1-[benzyl(methyl)amino]-3-[4-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 494543
• Molecular Formular: C22H32N2O2S
• Molecular Mass: 388.56668
• Monoisotopic Mass: 388.21844927
• SMILES: N(CC(COc1ccc(cc1)CNCCCSC)O)(Cc1ccccc1)C
• Canonical SMILES: CSCCCNCc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C22H32N2O2S/c1-24(16-20-7-4-3-5-8-20)17-21(25)18-26-22-11-9-19(10-12-22)15-23-13-6-14-27-2/h3-5,7-12,21,23,25H,6,13-18H2,1-2H3
• InChIKey: ZLSRPBLADGFZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[3-(methylthio)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.612355
• LogD (pH = 7.4): 0.13098207
• Log P: 3.4949424
• Molar Refractivity: 116.2007 cm^3
• Polarizability: 45.771755 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -3.32
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 12