3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea

• ChemBase ID: 575515
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(c1c(c(NC(=O)NC2CCOCC2)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NC1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-13-15(17(22)21-9-2-3-10-21)5-4-6-16(13)20-18(23)19-14-7-11-24-12-8-14/h4-6,14H,2-3,7-12H2,1H3,(H2,19,20,23)
• InChIKey: YFLHDXHLAAEFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• Synonyms: N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2794839
• LogD (pH = 7.4): 1.2794837
• Log P: 1.2794842
• Molar Refractivity: 94.4239 cm^3
• Polarizability: 34.929085 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3