2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide

• ChemBase ID: 536496
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C(=O)(C(=O)NCC1CN(Cc2nc(cs2)C)CC1)c1occc1
• Canonical SMILES: Cc1csc(n1)CN1CCC(C1)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C16H19N3O3S/c1-11-10-23-14(18-11)9-19-5-4-12(8-19)7-17-16(21)15(20)13-3-2-6-22-13/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,17,21)
• InChIKey: MTEMCCKQWCMGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide
• Synonyms: 2-(2-furyl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.061148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8273758
• LogD (pH = 7.4): 0.5062433
• Log P: 0.639665
• Molar Refractivity: 86.6743 cm^3
• Polarizability: 33.183716 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.78
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6