2-[(3-{[4-(pyridin-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 530150
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCCCc1ncccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c22-17(23)13-21-16-9-5-6-14(12-16)18(24)20-11-4-2-8-15-7-1-3-10-19-15/h1,3,5-7,9-10,12,21H,2,4,8,11,13H2,(H,20,24)(H,22,23)
• InChIKey: GUKRACHNNPCCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[4-(pyridin-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[4-(pyridin-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(3-{[(4-pyridin-2-ylbutyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3217402
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16618803
• LogD (pH = 7.4): -1.4938905
• Log P: -0.034519862
• Molar Refractivity: 92.3004 cm^3
• Polarizability: 34.492275 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -1.72
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 9