N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 648526
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H19N5O2S/c1-20(2)16-18-11(10-24-16)9-17-14(22)7-8-21-13-6-4-3-5-12(13)19-15(21)23/h3-6,10H,7-9H2,1-2H3,(H,17,22)(H,19,23)
• InChIKey: OEKGFUBZVDVFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5787559
• LogD (pH = 7.4): 1.5791634
• Log P: 1.5791699
• Molar Refractivity: 93.8143 cm^3
• Polarizability: 34.57645 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.01
• LOG S: -3.04
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6