N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide

• ChemBase ID: 405530
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: n1c(scc1CN(C(=O)CC(=O)Nc1c(C)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2S/c1-15-8-6-7-11-18(15)23-19(25)12-20(26)24(2)13-17-14-27-21(22-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)
• InChIKey: MMRNAAAVTBPKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide
• IUPAC Traditional name: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide
• Synonyms: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7464159
• LogD (pH = 7.4): 3.7465215
• Log P: 3.7465236
• Molar Refractivity: 118.3223 cm^3
• Polarizability: 41.346455 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.22
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6