3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase ID: 659462
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: N1(c2cc(NC(=O)N(Cc3cscc3)CCOC)ccc2)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1cscc1
• InChI: InChI=1S/C20H25N3O3S/c1-15-6-7-19(24)23(15)18-5-3-4-17(12-18)21-20(25)22(9-10-26-2)13-16-8-11-27-14-16/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: YKRFQLZZJCSPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.086957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5280569
• LogD (pH = 7.4): 2.528056
• Log P: 2.5280569
• Molar Refractivity: 107.446 cm^3
• Polarizability: 40.498802 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7