2-[methyl(oxan-4-ylmethyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 673224
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: N(C(c1c(SC)cccc1)C(=O)O)(CC1CCOCC1)C
• Canonical SMILES: CSc1ccccc1C(N(CC1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C16H23NO3S/c1-17(11-12-7-9-20-10-8-12)15(16(18)19)13-5-3-4-6-14(13)21-2/h3-6,12,15H,7-11H2,1-2H3,(H,18,19)
• InChIKey: SKFAVGTYCAHSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(oxan-4-ylmethyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [methyl(oxan-4-ylmethyl)amino][2-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [methyl(tetrahydro-2H-pyran-4-ylmethyl)amino][2-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5236822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.075864054
• LogD (pH = 7.4): -0.07702407
• Log P: -0.07587109
• Molar Refractivity: 86.483 cm^3
• Polarizability: 33.783047 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -5.88
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6