1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 672518
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1OCC1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(14-16-9-11-21-12-10-16)20(24)22-18-7-3-4-8-19(18)26-15-17-6-5-13-25-17/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,22,24)
• InChIKey: YBUHVKHCIWGOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
• Synonyms: N-ethyl-N-(pyridin-4-ylmethyl)-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3396978
• LogD (pH = 7.4): 2.4476552
• Log P: 2.449289
• Molar Refractivity: 101.3133 cm^3
• Polarizability: 38.56843 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: 1.5
• LOG S: -1.77
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7