2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 665487
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N4O3S/c1-11-17-13-5-4-12(10-14(13)18-11)15(20)16-6-9-23(21,22)19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: YBCSUAMHIOVBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.24990225
• Log P: -0.24455056
• Molar Refractivity: 86.9404 cm^3
• Polarizability: 34.892773 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.213453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5342077

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -2.14
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2