N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 740265
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3noc(c3)C)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C19H20N4O3S/c1-12-11-17(21-26-12)20-18(24)16-8-7-15(27-16)13-5-4-10-23(13)19(25)14-6-3-9-22(14)2/h3,6-9,11,13H,4-5,10H2,1-2H3,(H,20,21,24)
• InChIKey: MBSTWPWKOAAKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(5-methyl-3-isoxazolyl)-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.980569
• LogD (pH = 7.4): 2.9776053
• Log P: 2.980607
• Molar Refractivity: 105.3993 cm^3
• Polarizability: 37.97883 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.86
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4