N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 476157
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3occc3)/C)CC2)scnc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)c1cncs1
• InChI: InChI=1S/C17H21N3O2S/c1-13(7-15-3-2-6-22-15)10-20-5-4-14(11-20)8-19-17(21)16-9-18-12-23-16/h2-3,6-7,9,12,14H,4-5,8,10-11H2,1H3,(H,19,21)/b13-7+
• InChIKey: IUHWCKHDTSXDSE-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0836427
• LogD (pH = 7.4): 0.69047356
• Log P: 1.5611861
• Molar Refractivity: 92.199 cm^3
• Polarizability: 34.638096 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.19
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6