3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 690263
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2c(c(ccn2)OC)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C14H22N2O4S/c1-4-16(11-6-8-21(17,18)10-11)9-12-14(20-3)13(19-2)5-7-15-12/h5,7,11H,4,6,8-10H2,1-3H3
• InChIKey: CJWPNZSDZGALGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.67950946
• LogD (pH = 7.4): -0.40503502
• Log P: -0.40000892
• Molar Refractivity: 80.1476 cm^3
• Polarizability: 32.36458 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.5
• LOG S: -0.91
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6