N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide

• ChemBase ID: 377111
• Molecular Formular: C29H31N3O2S
• Molecular Mass: 485.64034
• Monoisotopic Mass: 485.21369825
• SMILES: n1c(csc1)CN(Cc1cc(OC(CNC(=O)C(c2ccccc2)c2ccccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C29H31N3O2S/c1-22(34-27-15-9-10-23(16-27)18-32(2)19-26-20-35-21-31-26)17-30-29(33)28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,20-22,28H,17-19H2,1-2H3,(H,30,33)
• InChIKey: MYFYMGYDTRHSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide
• IUPAC Traditional name: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide
• Synonyms: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1267304
• LogD (pH = 7.4): 5.1192303
• Log P: 5.171277
• Molar Refractivity: 141.5665 cm^3
• Polarizability: 55.029945 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -5.41
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 11