1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase ID: 660624
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1c2oc(cc2ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O5S/c1-11-8-12-4-3-5-14(15(12)24-11)18-16(20)17-9-13-10-19(6-7-23-13)25(2,21)22/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,17,18,20)
• InChIKey: MZNLJMBRFIPNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC Traditional name: 1-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methyl-1-benzofuran-7-yl)urea
• Synonyms: N-(2-methyl-1-benzofuran-7-yl)-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5688095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.041615374
• LogD (pH = 7.4): 0.041587755
• Log P: 0.04161573
• Molar Refractivity: 93.1212 cm^3
• Polarizability: 37.025307 Å^3
• Polar Surface Area: 100.88 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: 1.28
• LOG S: -2.97
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 3