2-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 369237
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H21N3O4/c25-10-9-24-13-22-18-11-14(5-6-19(18)24)20(26)23-8-7-15(12-23)16-3-1-2-4-17(16)21(27)28/h1-6,11,13,15,25H,7-10,12H2,(H,27,28)
• InChIKey: NKYAMKLXDZMEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-(1-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8255317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1375985
• LogD (pH = 7.4): -1.4720519
• Log P: 0.7897097
• Molar Refractivity: 104.3931 cm^3
• Polarizability: 40.25815 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.78
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5