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

• ChemBase ID: 414776
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: C(=O)(C(=O)NCC1CN(Cc2c(Cl)cncc2)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCC1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-14-9-19-5-3-13(14)11-21-6-4-12(10-21)8-20-17(23)16(22)15-2-1-7-24-15/h1-3,5,7,9,12H,4,6,8,10-11H2,(H,20,23)
• InChIKey: NRGLGNDUCORCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.489127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33435103
• LogD (pH = 7.4): 1.0207587
• Log P: 1.1627079
• Molar Refractivity: 90.1953 cm^3
• Polarizability: 34.623116 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: 0.65
• LOG S: -2.29
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6