N-(2-methylpropyl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 704295
• Molecular Formular: C17H28N2OS
• Molecular Mass: 308.48202
• Monoisotopic Mass: 308.19223453
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(s1)C1CCCN1CC(C)C)C
• InChI: InChI=1S/C17H28N2OS/c1-12(2)10-18-17(20)16-8-7-15(21-16)14-6-5-9-19(14)11-13(3)4/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,18,20)
• InChIKey: NLUGFMMFXXKKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-isobutyl-5-(1-isobutyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8190061
• LogD (pH = 7.4): 2.4395573
• Log P: 3.9884505
• Molar Refractivity: 89.9494 cm^3
• Polarizability: 34.721207 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -4.93
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6