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

• ChemBase ID: 664204
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3occc3)/C)CC2)c(cco1)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C19H24N2O3/c1-14(10-17-4-3-8-23-17)12-21-7-5-16(13-21)11-20-19(22)18-15(2)6-9-24-18/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3,(H,20,22)/b14-10+
• InChIKey: IKOXRFXTEVTEDE-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)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3276765
• LogD (pH = 7.4): 1.4460486
• Log P: 2.343622
• Molar Refractivity: 94.6386 cm^3
• Polarizability: 35.46496 Å^3
• Polar Surface Area: 58.62 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: 3.33
• LOG S: -4.44
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 6