N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 618372
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(C(=O)NCCc2oc(cc2)C)c2cnccc2)CCCC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-14-6-7-16(23-14)8-10-20-18(22)17(21-11-2-3-12-21)15-5-4-9-19-13-15/h4-7,9,13,17H,2-3,8,10-12H2,1H3,(H,20,22)
• InChIKey: WHGTUOMMAGUTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48782367
• LogD (pH = 7.4): 1.024959
• Log P: 1.2536815
• Molar Refractivity: 89.5522 cm^3
• Polarizability: 34.385117 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: 1.89
• LOG S: -1.8
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6