N-(2-methylphenyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 771302
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: s1c(C(=O)Nc2c(C)cccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccccc1C
• InChI: InChI=1S/C16H18N2OS/c1-11-5-2-3-6-12(11)18-16(19)15-9-8-14(20-15)13-7-4-10-17-13/h2-3,5-6,8-9,13,17H,4,7,10H2,1H3,(H,18,19)
• InChIKey: RYPCQZSUXBIJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methylphenyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-methylphenyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.389418
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49449164
• LogD (pH = 7.4): 1.680453
• Log P: 3.6477861
• Molar Refractivity: 83.7659 cm^3
• Polarizability: 31.532478 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.13
• LOG S: -3.11
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3