5-{1-[3-(2-methoxyacetamido)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 764953
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: N1(C(=O)c2cc(NC(=O)COC)ccc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H21N3O4S/c1-26-11-17(23)21-13-5-2-4-12(10-13)19(25)22-9-3-6-14(22)15-7-8-16(27-15)18(20)24/h2,4-5,7-8,10,14H,3,6,9,11H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: GAYNINPQYVJLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(2-methoxyacetamido)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(2-methoxyacetamido)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-(1-{3-[(methoxyacetyl)amino]benzoyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4208257
• LogD (pH = 7.4): 1.420824
• Log P: 1.4208258
• Molar Refractivity: 103.8224 cm^3
• Polarizability: 38.389378 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.78
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6