2-[(3-{ethyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 567053
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(NCC(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1nccn1C
• InChI: InChI=1S/C16H20N4O3/c1-3-20(11-14-17-7-8-19(14)2)16(23)12-5-4-6-13(9-12)18-10-15(21)22/h4-9,18H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: CQCWEQJZWGSQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{ethyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{ethyl[(1-methylimidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3650615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.930454
• LogD (pH = 7.4): -2.0872285
• Log P: -0.86937094
• Molar Refractivity: 87.7479 cm^3
• Polarizability: 32.229443 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.09
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7