3-(2-hydroxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea

• ChemBase ID: 494890
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(Nc1c(nccc1)O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)Nc1cccnc1O
• InChI: InChI=1S/C20H23N3O3/c24-19-18(11-4-12-21-19)22-20(25)23(15-17-10-6-14-26-17)13-5-9-16-7-2-1-3-8-16/h1-5,7-9,11-12,17H,6,10,13-15H2,(H,21,24)(H,22,25)/b9-5+
• InChIKey: HPBANUPGSRXJNA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• IUPAC Traditional name: 3-(2-hydroxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• Synonyms: N'-(2-hydroxypyridin-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4308195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1508753
• LogD (pH = 7.4): 3.1505637
• Log P: 3.1509604
• Molar Refractivity: 102.7145 cm^3
• Polarizability: 38.33618 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.02
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6