5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 611365
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: c1(C(=O)N(CC2N(CCC2)C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C14H22N2OS/c1-4-13-8-11(10-18-13)14(17)16(3)9-12-6-5-7-15(12)2/h8,10,12H,4-7,9H2,1-3H3
• InChIKey: VPNBBLYJXOIRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide
• Synonyms: 5-ethyl-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19367078
• LogD (pH = 7.4): 1.5674587
• Log P: 2.6263187
• Molar Refractivity: 76.8462 cm^3
• Polarizability: 29.114609 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -1.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3