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

• ChemBase ID: 341489
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4O3/c20-14(21)10-18-13-4-1-3-12(9-13)15(22)17-5-2-7-19-8-6-16-11-19/h1,3-4,6,8-9,11,18H,2,5,7,10H2,(H,17,22)(H,20,21)
• InChIKey: JYVBXAAJHSAXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3219507
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9238004
• LogD (pH = 7.4): -1.5545005
• Log P: -0.9248595
• Molar Refractivity: 83.1174 cm^3
• Polarizability: 30.47691 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.43
• LOG S: -1.77
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 8