1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 830024
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ncsc1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cscn1
• InChI: InChI=1S/C19H22N4O3S/c1-2-21-7-3-4-15(21)10-23-16-6-5-13(18(24)25)8-17(16)22(19(23)26)9-14-11-27-12-20-14/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3,(H,24,25)
• InChIKey: OKWYFHUKENDJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8793926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5313076
• LogD (pH = 7.4): -0.56007284
• Log P: -0.52669567
• Molar Refractivity: 102.7605 cm^3
• Polarizability: 39.03503 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.47
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6