1-(cyclopropylmethyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 567979
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C18H20N4O5/c1-26-7-6-15-19-16(27-20-15)10-22-14-8-12(17(23)24)4-5-13(14)21(18(22)25)9-11-2-3-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: ZWRNCWBVUYPZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9754817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7295696
• LogD (pH = 7.4): -0.9357797
• Log P: 2.2631667
• Molar Refractivity: 95.7577 cm^3
• Polarizability: 35.55694 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.98
• LOG S: -2.75
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 8