1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 387440
• Molecular Formular: C15H21N3O7S
• Molecular Mass: 387.40814
• Monoisotopic Mass: 387.11002103
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc2c(cc1OC)OCO2)C
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O7S/c1-22-12-6-14-13(24-9-25-14)5-11(12)17-15(19)16-7-10-8-18(3-4-23-10)26(2,20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)
• InChIKey: QFNAIYNNUDRDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-(6-methoxy-1,3-benzodioxol-5-yl)-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• LogD (pH = 7.4): -0.8515178
• Log P: -0.85150677
• Molar Refractivity: 91.3605 cm^3
• Polarizability: 36.043034 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 4
• Acid pKa: 11.974166
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.85150695

供应商提供(Chembridge)

• Log P: 0.47
• LOG S: -2.43
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2