2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one

• ChemBase ID: 857151
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: N1C(C(=O)N2CCN(c3c(C)cccc3)CCC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2S/c1-14-7-4-5-8-16(14)21-9-6-10-22(12-11-21)17(23)15-13-25-19(2,3)18(24)20-15/h4-5,7-8,15H,6,9-13H2,1-3H3,(H,20,24)
• InChIKey: JCDKOSNSQPTCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-3-thiomorpholinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.408869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.892339
• LogD (pH = 7.4): 2.0173619
• Log P: 2.019252
• Molar Refractivity: 103.1849 cm^3
• Polarizability: 39.360855 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -3.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2