1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase ID: 778693
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(onc(c1)C)CN1CC(CNC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCC1CCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-8-17(25-21-13)12-22-7-6-14(11-22)10-19-18(23)20-15-4-3-5-16(9-15)24-2/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H2,19,20,23)
• InChIKey: LGRGNUZYFGEDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC Traditional name: 1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• Synonyms: N-(3-methoxyphenyl)-N'-({1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3140428
• LogD (pH = 7.4): 0.4517702
• Log P: 1.1682003
• Molar Refractivity: 97.0505 cm^3
• Polarizability: 36.222412 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.0
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6