3-(6-methoxy-3-methyl-1-benzofuran-2-amido)pyrrolidine-3-carboxylic acid

• ChemBase ID: 765899
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1(C(=O)O)CCNC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1(CNCC1)C(=O)O
• InChI: InChI=1S/C16H18N2O5/c1-9-11-4-3-10(22-2)7-12(11)23-13(9)14(19)18-16(15(20)21)5-6-17-8-16/h3-4,7,17H,5-6,8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: BQYQBQREDJJYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-3-methyl-1-benzofuran-2-amido)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-(6-methoxy-3-methyl-1-benzofuran-2-amido)pyrrolidine-3-carboxylic acid
• Synonyms: 3-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9753678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.70018
• LogD (pH = 7.4): -1.6995956
• Log P: -1.699325
• Molar Refractivity: 81.6715 cm^3
• Polarizability: 32.380844 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.72
• LOG S: -2.99
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4