N-(2-methyl-1,3-benzothiazol-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 363309
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: C(=O)(N1C(C=CC1)CCC)Nc1cc2sc(nc2cc1)C
• Canonical SMILES: CCCC1C=CCN1C(=O)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H19N3OS/c1-3-5-13-6-4-9-19(13)16(20)18-12-7-8-14-15(10-12)21-11(2)17-14/h4,6-8,10,13H,3,5,9H2,1-2H3,(H,18,20)
• InChIKey: JKVJVESIQRWXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-6-yl)-2-propyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9290695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3261766
• LogD (pH = 7.4): 3.3273935
• Log P: 3.3274102
• Molar Refractivity: 86.7959 cm^3
• Polarizability: 33.470364 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -3.88
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3