N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide

• ChemBase ID: 853639
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(oc(cc1)CNC(=O)C(N1CCCC1)c1cnccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-19-17(23)15-7-6-14(25-15)12-21-18(24)16(22-9-2-3-10-22)13-5-4-8-20-11-13/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,19,23)(H,21,24)
• InChIKey: UTSZBNLJLNSHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-({[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3864716
• LogD (pH = 7.4): -0.1214022
• Log P: -0.0115220845
• Molar Refractivity: 93.3897 cm^3
• Polarizability: 35.487606 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -1.32
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6