2-({1-[3-(methylcarbamoyl)phenyl]-1H-1,3-benzodiazol-2-yl}methoxy)acetic acid

• ChemBase ID: 816865
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n1(c(nc2c1cccc2)COCC(=O)O)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)n1c(COCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C18H17N3O4/c1-19-18(24)12-5-4-6-13(9-12)21-15-8-3-2-7-14(15)20-16(21)10-25-11-17(22)23/h2-9H,10-11H2,1H3,(H,19,24)(H,22,23)
• InChIKey: LDGWJDSUFUEAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[3-(methylcarbamoyl)phenyl]-1H-1,3-benzodiazol-2-yl}methoxy)acetic acid
• IUPAC Traditional name: ({1-[3-(methylcarbamoyl)phenyl]-1,3-benzodiazol-2-yl}methoxy)acetic acid
• Synonyms: [(1-{3-[(methylamino)carbonyl]phenyl}-1H-benzimidazol-2-yl)methoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6430628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08828191
• LogD (pH = 7.4): -1.6230237
• Log P: 0.81591547
• Molar Refractivity: 100.9159 cm^3
• Polarizability: 36.31238 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.4
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6