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

• ChemBase ID: 745636
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc3c(cc2)CCC3)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)Cc1ccccc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N2O3S/c24-21(22-19-10-9-17-7-4-8-18(17)13-19)23(14-16-5-2-1-3-6-16)20-11-12-27(25,26)15-20/h1-3,5-6,9-10,13,20H,4,7-8,11-12,14-15H2,(H,22,24)
• InChIKey: VQCFSTZBMXOOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8370051
• LogD (pH = 7.4): 2.837005
• Log P: 2.8370051
• Molar Refractivity: 107.4359 cm^3
• Polarizability: 41.38712 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.4
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4