2-[(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 753908
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C18H21N3O4/c1-11-8-12(2)21-18(25-3)14(11)9-20-17(24)13-6-4-5-7-15(13)19-10-16(22)23/h4-8,19H,9-10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: ZIBSCTMYEIOJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5293067
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.33752534
• LogD (pH = 7.4): -1.0976728
• Log P: 1.2416719
• Molar Refractivity: 95.1766 cm^3
• Polarizability: 35.11961 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.81
• LOG S: -4.1
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7