4-{[methyl(2-methylpropyl)amino]methyl}-N-(4-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 782785
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(NC(=O)c2ccc(CN(CC(C)C)C)cc2)nc(cs1)C
• Canonical SMILES: CC(CN(Cc1ccc(cc1)C(=O)Nc1scc(n1)C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-12(2)9-20(4)10-14-5-7-15(8-6-14)16(21)19-17-18-13(3)11-22-17/h5-8,11-12H,9-10H2,1-4H3,(H,18,19,21)
• InChIKey: BTNJTGOGZXUFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl(2-methylpropyl)amino]methyl}-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 4-{[methyl(2-methylpropyl)amino]methyl}-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 4-{[isobutyl(methyl)amino]methyl}-N-(4-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37866008
• LogD (pH = 7.4): 1.763697
• Log P: 3.7252436
• Molar Refractivity: 93.1516 cm^3
• Polarizability: 35.047417 Å^3
• Polar Surface Area: 45.23 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: 3.68
• LOG S: -4.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6