N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 821611
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: N1(C(=O)CCN2OCCCC2)C(c2sc(C(=O)NCCCC)cc2)CCC1
• Canonical SMILES: CCCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O3S/c1-2-3-11-21-20(25)18-9-8-17(27-18)16-7-6-13-23(16)19(24)10-14-22-12-4-5-15-26-22/h8-9,16H,2-7,10-15H2,1H3,(H,21,25)
• InChIKey: ANQLHQQFMFGRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1975698
• LogD (pH = 7.4): 2.1980057
• Log P: 2.1980114
• Molar Refractivity: 107.2274 cm^3
• Polarizability: 41.451767 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.27
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8