{[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase ID: 665262
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: S(=O)(=O)(c1ccc(c2cc(c(cc2)OC)CNC)cc1)C
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19NO3S/c1-17-11-14-10-13(6-9-16(14)20-2)12-4-7-15(8-5-12)21(3,18)19/h4-10,17H,11H2,1-3H3
• InChIKey: KHMJLIFNJMDJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• Synonyms: 1-[4-methoxy-4'-(methylsulfonyl)biphenyl-3-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.699442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1520325
• LogD (pH = 7.4): 0.3546158
• Log P: 1.8614572
• Molar Refractivity: 84.909 cm^3
• Polarizability: 34.98464 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -1.5
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5