1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 481383
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: n1c(scc1)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C24H31N3O3S/c1-26(14-19-7-5-4-6-8-19)16-21(28)18-30-23-13-20(9-10-22(23)29-3)15-27(2)17-24-25-11-12-31-24/h4-13,21,28H,14-18H2,1-3H3
• InChIKey: WCBCLKBNJJTPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8174594
• LogD (pH = 7.4): 1.9357228
• Log P: 3.1685152
• Molar Refractivity: 125.2693 cm^3
• Polarizability: 48.883892 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -2.53
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 11