3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

• ChemBase ID: 485185
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(CC1C(N(CC1)C)(C)C)C
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(CC1CCN(C1(C)C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-6-13-24-17-10-8-7-9-16(17)20-18(23)21(4)14-15-11-12-22(5)19(15,2)3/h6-10,15H,1,11-14H2,2-5H3,(H,20,23)
• InChIKey: AGIOZVXSBIAGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• Synonyms: N'-[2-(allyloxy)phenyl]-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.887577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7148642
• LogD (pH = 7.4): 0.539397
• Log P: 2.679888
• Molar Refractivity: 99.6433 cm^3
• Polarizability: 37.835182 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.31
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6