4-(2-methyl-4-phenylpyridine-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 501589
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: S1(=O)(=O)CCN(C(=O)c2c(c3ccccc3)ccnc2C)CC1
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H18N2O3S/c1-13-16(17(20)19-9-11-23(21,22)12-10-19)15(7-8-18-13)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3
• InChIKey: QRORNRQSEZRYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38682
• LogD (pH = 7.4): 0.49099904
• Log P: 0.49251816
• Molar Refractivity: 88.1024 cm^3
• Polarizability: 35.78476 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.84
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 2