3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase ID: 852679
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: C(=O)(c1cc(CN(C)C)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C14H22N2OS/c1-15(2)11-12-6-5-7-13(10-12)14(17)16(3)8-9-18-4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: JVMURLLLVNIWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• Synonyms: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7008641
• LogD (pH = 7.4): 1.0715562
• Log P: 2.0050042
• Molar Refractivity: 80.5984 cm^3
• Polarizability: 30.637444 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.06
• LOG S: -2.05
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6