N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 608258
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: S1(=O)(=O)CC(CC(=O)NCC2(N(Cc3ccccc3)C)Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N2O3S/c1-26(16-19-7-3-2-4-8-19)24(14-21-9-5-6-10-22(21)15-24)18-25-23(27)13-20-11-12-30(28,29)17-20/h2-10,20H,11-18H2,1H3,(H,25,27)
• InChIKey: BVQUWTHEHWDWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012839256
• LogD (pH = 7.4): 1.6689161
• Log P: 2.0949135
• Molar Refractivity: 120.2336 cm^3
• Polarizability: 47.46591 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -4.1
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7