N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide

• ChemBase ID: 681672
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(C2Cc3c(C2)cccc3)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H26N2O3S/c1-19(16-8-10-24(22,23)13-16)9-7-18(21)20(2)17-11-14-5-3-4-6-15(14)12-17/h3-6,16-17H,7-13H2,1-2H3
• InChIKey: CFVATGZXZXTYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide
• Synonyms: N~1~-(2,3-dihydro-1H-inden-2-yl)-N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~,N~3~-dimethyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.137024
• LogD (pH = 7.4): 0.27219746
• Log P: 0.43844855
• Molar Refractivity: 95.2861 cm^3
• Polarizability: 37.878952 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -2.28
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5