2-[2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxy]acetic acid

• ChemBase ID: 381368
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(c(ccs1)C)CN(Cc1c(OCC(=O)O)cccc1)Cc1ncccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H22N2O3S/c1-16-9-11-27-20(16)14-23(13-18-7-4-5-10-22-18)12-17-6-2-3-8-19(17)26-15-21(24)25/h2-11H,12-15H2,1H3,(H,24,25)
• InChIKey: UWXZBSCTXKSPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxyacetic acid
• Synonyms: (2-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.830525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4482727
• LogD (pH = 7.4): 0.87762326
• Log P: 1.4469504
• Molar Refractivity: 105.6257 cm^3
• Polarizability: 40.941704 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -5.51