3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 754115
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1cc(N2C(=O)CCC2)ccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-6-17-21-13(2)16(26-17)12-20-19(25)22-14-7-4-8-15(11-14)23-10-5-9-18(23)24/h4,7-8,11H,3,5-6,9-10,12H2,1-2H3,(H2,20,22,25)
• InChIKey: JDWPTJIYHJZRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3439145
• LogD (pH = 7.4): 2.3450952
• Log P: 2.345111
• Molar Refractivity: 103.2338 cm^3
• Polarizability: 38.770416 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: 2.81
• LOG S: -4.32
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6