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

• ChemBase ID: 379000
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H23N3O2/c1-14(10-16-4-3-9-23-16)12-21-8-6-15(13-21)11-20-18(22)17-5-2-7-19-17/h2-5,7,9-10,15,19H,6,8,11-13H2,1H3,(H,20,22)/b14-10+
• InChIKey: OIKSSRRCEQIUQK-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)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9974168
• LogD (pH = 7.4): 0.770337
• Log P: 1.769839
• Molar Refractivity: 91.8428 cm^3
• Polarizability: 34.53727 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.09
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6