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

• ChemBase ID: 763677
• Molecular Formular: C27H30N2O2S
• Molecular Mass: 446.6043
• Monoisotopic Mass: 446.20279921
• SMILES: s1c(cc2c1cccc2)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H30N2O2S/c1-29(18-22-7-3-2-4-8-22)19-24(30)20-31-25-13-11-21(12-14-25)16-28-17-26-15-23-9-5-6-10-27(23)32-26/h2-15,24,28,30H,16-20H2,1H3
• InChIKey: OBMURPAMIDXUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68360496
• LogD (pH = 7.4): 2.5996385
• Log P: 5.2196436
• Molar Refractivity: 132.1002 cm^3
• Polarizability: 52.981895 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.75
• LOG S: -4.74
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11