N-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 819475
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(c(NC(=O)c3occc3)cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H20N2O5S/c1-12-9-14(17(21)19-10-13-6-8-26(23,24)11-13)4-5-15(12)20-18(22)16-3-2-7-25-16/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: OTDGXBWAAQSFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-[4-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}carbonyl)-2-methylphenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.335918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61074626
• LogD (pH = 7.4): 0.61069936
• Log P: 0.61074716
• Molar Refractivity: 98.9469 cm^3
• Polarizability: 37.14583 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -2.4
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5