1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 571460
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(N(C(Cc1ncccc1C)C)C)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc2c(c1)COC2=O)C)Cc1ncccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-4-8-20-17(12)9-13(2)22(3)19(24)21-15-6-7-16-14(10-15)11-25-18(16)23/h4-8,10,13H,9,11H2,1-3H3,(H,21,24)
• InChIKey: SNHJRTQMORYUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• Synonyms: N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.505533
• LogD (pH = 7.4): 2.6328316
• Log P: 2.6347487
• Molar Refractivity: 96.0639 cm^3
• Polarizability: 36.018654 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -1.26
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4