1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase ID: 369144
• Molecular Formular: C14H20N6O4S
• Molecular Mass: 368.4114
• Monoisotopic Mass: 368.12667415
• SMILES: c12nn(nc1cccc2NC(=O)NCC1CN(S(=O)(=O)C)CCO1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O4S/c1-19-17-12-5-3-4-11(13(12)18-19)16-14(21)15-8-10-9-20(6-7-24-10)25(2,22)23/h3-5,10H,6-9H2,1-2H3,(H2,15,16,21)
• InChIKey: LBIJRYWUMMSZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.497926
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8037324
• LogD (pH = 7.4): -0.8037646
• Log P: -0.8037316
• Molar Refractivity: 102.6686 cm^3
• Polarizability: 36.12658 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.29
• LOG S: -2.95
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 3