1-benzyl-3-(1,3-dihydro-2-benzofuran-5-yl)-1-(1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase ID: 836776
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc3c(cc2)COC3)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)Cc1ccccc1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H22N2O4S/c23-20(21-18-7-6-16-12-26-13-17(16)10-18)22(11-15-4-2-1-3-5-15)19-8-9-27(24,25)14-19/h1-7,10,19H,8-9,11-14H2,(H,21,23)
• InChIKey: XLWBTKRZMVLOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(1,3-dihydro-2-benzofuran-5-yl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 1-benzyl-3-(1,3-dihydro-2-benzofuran-5-yl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: N-benzyl-N'-(1,3-dihydro-2-benzofuran-5-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4563235
• LogD (pH = 7.4): 1.4563229
• Log P: 1.4563235
• Molar Refractivity: 104.6764 cm^3
• Polarizability: 40.396862 Å^3
• Polar Surface Area: 75.71 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: 1.31
• LOG S: -3.14
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4