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

• ChemBase ID: 652076
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(NC(C)C)NCC1CN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)C/C(=C/c1ccco1)/C)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)19-17(21)18-10-15-6-7-20(12-15)11-14(3)9-16-5-4-8-22-16/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3,(H2,18,19,21)/b14-9+
• InChIKey: AWTOEVJAUFHRES-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1440086
• LogD (pH = 7.4): 0.62740046
• Log P: 1.5792929
• Molar Refractivity: 89.2768 cm^3
• Polarizability: 34.1083 Å^3
• Polar Surface Area: 57.51 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: 2.62
• LOG S: -3.67
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6