1-(3-cyano-4-methoxyphenyl)-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase ID: 630036
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(C#N)c(ccc(NC(=O)NCCCC2COCC2)c1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NCCCC1COCC1
• InChI: InChI=1S/C16H21N3O3/c1-21-15-5-4-14(9-13(15)10-17)19-16(20)18-7-2-3-12-6-8-22-11-12/h4-5,9,12H,2-3,6-8,11H2,1H3,(H2,18,19,20)
• InChIKey: NUTRTOAMCNYIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methoxyphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methoxyphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• Synonyms: N-(3-cyano-4-methoxyphenyl)-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6658671
• LogD (pH = 7.4): 1.665867
• Log P: 1.6658671
• Molar Refractivity: 84.5737 cm^3
• Polarizability: 31.726648 Å^3
• Polar Surface Area: 83.38 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: 1.75
• LOG S: -3.17
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 6