5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 745448
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: c1(c(C(=O)NCCc2c(c(OC)ccc2)OC)[nH]cn1)C(=O)O
• Canonical SMILES: COc1c(CCNC(=O)c2[nH]cnc2C(=O)O)cccc1OC
• InChI: InChI=1S/C15H17N3O5/c1-22-10-5-3-4-9(13(10)23-2)6-7-16-14(19)11-12(15(20)21)18-8-17-11/h3-5,8H,6-7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: UCCLMRLWWPNUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[2-(2,3-dimethoxyphenyl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3365245
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1231214
• LogD (pH = 7.4): -2.5347097
• Log P: 0.17884482
• Molar Refractivity: 82.0436 cm^3
• Polarizability: 30.750952 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.24
• LOG S: -2.59
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 7