N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 563129
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(C(=O)NCC(N2CCCC2)c2occc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C15H19N3O2S/c1-11-14(21-10-17-11)15(19)16-9-12(13-5-4-8-20-13)18-6-2-3-7-18/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,16,19)
• InChIKey: ZRXXTMAALLQCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52814806
• LogD (pH = 7.4): 0.9992376
• Log P: 1.2390934
• Molar Refractivity: 81.8509 cm^3
• Polarizability: 31.05647 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.49
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5