N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide

• ChemBase ID: 678363
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)N1CCOCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N2O4S/c1-3-20(16-6-11-25(22,23)13-16)18(21)15-4-5-17(14(2)12-15)19-7-9-24-10-8-19/h4-5,12,16H,3,6-11,13H2,1-2H3
• InChIKey: KHLBYGCAXRSDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-methyl-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.81109244
• LogD (pH = 7.4): 0.8110946
• Log P: 0.8110946
• Molar Refractivity: 98.7737 cm^3
• Polarizability: 37.926632 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.98
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4