1-(1,3-dihydro-2-benzofuran-5-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase ID: 483184
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc2c(cc1)COC2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C17H23N3O4/c1-23-5-4-20-9-12(6-16(20)21)8-18-17(22)19-15-3-2-13-10-24-11-14(13)7-15/h2-3,7,12H,4-6,8-11H2,1H3,(H2,18,19,22)
• InChIKey: MCHCQLZEAKGQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18639004
• LogD (pH = 7.4): -0.18639034
• Log P: -0.18638998
• Molar Refractivity: 90.8544 cm^3
• Polarizability: 34.089813 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.07
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6