5-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-2-methoxybenzoic acid

• ChemBase ID: 336306
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: c1(C(=O)O)c(ccc(c1)CN(C1CCCCC1)CCSCC)OC
• Canonical SMILES: CCSCCN(C1CCCCC1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C19H29NO3S/c1-3-24-12-11-20(16-7-5-4-6-8-16)14-15-9-10-18(23-2)17(13-15)19(21)22/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,21,22)
• InChIKey: ZFYKUUNAASIQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-2-methoxybenzoic acid
• Synonyms: 5-({cyclohexyl[2-(ethylthio)ethyl]amino}methyl)-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3009646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5262542
• LogD (pH = 7.4): 1.5270094
• Log P: 1.5278724
• Molar Refractivity: 101.258 cm^3
• Polarizability: 39.282013 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.97
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9