[5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-2-ethoxyphenyl]methanol

• ChemBase ID: 399003
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(cc1)OCC)CO)CCN(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C20H30N2O2S/c1-5-24-19-7-6-17(12-18(19)15-23)13-22(10-9-21(3)4)14-20-16(2)8-11-25-20/h6-8,11-12,23H,5,9-10,13-15H2,1-4H3
• InChIKey: YSJWEYAMGWJYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-2-ethoxyphenyl]methanol
• IUPAC Traditional name: [5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-2-ethoxyphenyl]methanol
• Synonyms: [5-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-2-ethoxyphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06417395
• LogD (pH = 7.4): 1.6618847
• Log P: 3.5158498
• Molar Refractivity: 107.1912 cm^3
• Polarizability: 41.24382 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -3.95
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10