3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 851281
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)c(ccs1)C
• Canonical SMILES: CCCN(C(=O)c1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C15H18N2OS/c1-3-8-17(11-13-5-4-7-16-10-13)15(18)14-12(2)6-9-19-14/h4-7,9-10H,3,8,11H2,1-2H3
• InChIKey: BDWJQXBNLAXAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• Synonyms: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0114088
• LogD (pH = 7.4): 3.0826626
• Log P: 3.083672
• Molar Refractivity: 78.5892 cm^3
• Polarizability: 29.643198 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -2.15
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5