N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 477140
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: n1c(csc1C)c1cc(NC(=O)c2c(C3CNCC3)cccc2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)NC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C21H21N3OS/c1-14-23-20(13-26-14)15-5-4-6-17(11-15)24-21(25)19-8-3-2-7-18(19)16-9-10-22-12-16/h2-8,11,13,16,22H,9-10,12H2,1H3,(H,24,25)
• InChIKey: WQADSWJXARUTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38360164
• LogD (pH = 7.4): 0.75607973
• Log P: 3.6185138
• Molar Refractivity: 106.7478 cm^3
• Polarizability: 41.51899 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -4.16
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4