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

• ChemBase ID: 449082
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: c1(C(=O)NCC2CN(C/C(=C/CC)/C)CC2)scnc1
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1cncs1)\C
• InChI: InChI=1S/C15H23N3OS/c1-3-4-12(2)9-18-6-5-13(10-18)7-17-15(19)14-8-16-11-20-14/h4,8,11,13H,3,5-7,9-10H2,1-2H3,(H,17,19)/b12-4+
• InChIKey: GFTRIQPRFWWMPX-UUILKARUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4908836
• LogD (pH = 7.4): 0.08404472
• Log P: 1.729004
• Molar Refractivity: 84.3141 cm^3
• Polarizability: 31.771046 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6