3-(1,3-benzothiazol-6-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea

• ChemBase ID: 325296
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc2scnc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S2/c1-24(20,21)18-4-5-22-11(8-18)7-15-14(19)17-10-2-3-12-13(6-10)23-9-16-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,15,17,19)
• InChIKey: UEXQPHIQJYWBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-6-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-6-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17700924
• LogD (pH = 7.4): -0.1768459
• Log P: -0.17684305
• Molar Refractivity: 90.2011 cm^3
• Polarizability: 36.212185 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.35
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3