3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 410592
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(c2c(cc(NC(=O)NCCCc3nc(cs3)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCCc1scc(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-11-15(7-8-16(13)23-10-4-6-18(23)24)22-19(25)20-9-3-5-17-21-14(2)12-26-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,20,22,25)
• InChIKey: UJTDVCJVPLMPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0564566
• LogD (pH = 7.4): 2.0567598
• Log P: 2.056764
• Molar Refractivity: 103.6037 cm^3
• Polarizability: 38.775517 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.17
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6