3-(but-2-yn-1-yl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 855704
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CC#CC)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC#CC
• InChI: InChI=1S/C19H23N3O3/c1-3-5-11-21-17-12-14(18(23)24)8-9-16(17)22(19(21)25)13-15-7-6-10-20(15)4-2/h8-9,12,15H,4,6-7,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: ASXZXUHXLIAGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-but-2-yn-1-yl-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7865398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06967601
• LogD (pH = 7.4): 0.03926545
• Log P: 0.07330851
• Molar Refractivity: 96.5427 cm^3
• Polarizability: 36.05304 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.61
• Polar Surface Area: 67.47 Å^2
• Rotatable Bonds: 6