2-({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 552764
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-20(27)13-24-19-8-2-1-7-18(19)21(28)25(14-16-5-3-9-22-11-16)15-17-6-4-10-23-12-17/h1-12,24H,13-15H2,(H,26,27)
• InChIKey: WHMWMBCWKAMTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[bis(pyridin-3-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5343037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30023888
• LogD (pH = 7.4): -1.2329947
• Log P: 0.5338914
• Molar Refractivity: 106.1196 cm^3
• Polarizability: 39.571495 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -1.57
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 8