N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 749976
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C/C(=C/c2occc2)/C)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H26N2O2/c1-14(10-17-6-3-9-22-17)12-20-8-7-15(13-20)11-19-18(21)16-4-2-5-16/h3,6,9-10,15-16H,2,4-5,7-8,11-13H2,1H3,(H,19,21)/b14-10+
• InChIKey: HPFMXOSSDOLADF-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60227495
• LogD (pH = 7.4): 1.1677428
• Log P: 2.1401443
• Molar Refractivity: 88.5362 cm^3
• Polarizability: 34.085194 Å^3
• Polar Surface Area: 45.48 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: 2.64
• LOG S: -3.66
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6