5-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}-N-ethylthiophene-2-carboxamide

• ChemBase ID: 525581
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)C(c2sc(C(=O)NCC)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-2-21-20(26)18-10-9-17(27-18)16-8-5-11-24(16)19(25)12-23-13-22-14-6-3-4-7-15(14)23/h3-4,6-7,9-10,13,16H,2,5,8,11-12H2,1H3,(H,21,26)
• InChIKey: BFOSMDFPSZIBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}-N-ethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}-N-ethylthiophene-2-carboxamide
• Synonyms: 5-[1-(1H-benzimidazol-1-ylacetyl)-2-pyrrolidinyl]-N-ethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9926724
• LogD (pH = 7.4): 2.2626421
• Log P: 2.2680557
• Molar Refractivity: 104.7869 cm^3
• Polarizability: 40.9496 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5