1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase ID: 573116
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc2scnc2cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C19H24N4O2S/c1-22(10-13-8-18(24)23(11-13)15-4-2-3-5-15)19(25)21-14-6-7-16-17(9-14)26-12-20-16/h6-7,9,12-13,15H,2-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: WZGKMFZSKLEMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• Synonyms: N'-1,3-benzothiazol-6-yl-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9520193
• LogD (pH = 7.4): 1.9521823
• Log P: 1.9521854
• Molar Refractivity: 102.0698 cm^3
• Polarizability: 39.80774 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.34
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4