1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(pyridin-2-ylmethyl)urea

• ChemBase ID: 485751
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H25N3O3/c1-2-25-18-10-8-16(9-11-18)22-20(24)23(15-19-7-5-13-26-19)14-17-6-3-4-12-21-17/h3-4,6,8-12,19H,2,5,7,13-15H2,1H3,(H,22,24)
• InChIKey: UZMQQETXFYMDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(pyridin-2-ylmethyl)urea
• Synonyms: N'-(4-ethoxyphenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5131288
• LogD (pH = 7.4): 2.530534
• Log P: 2.530761
• Molar Refractivity: 100.7911 cm^3
• Polarizability: 38.56743 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -1.92
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7