N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 626929
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-26-15-6-7-16-17(14-15)23-18(22-16)8-11-21-19(25)20(9-2-3-10-20)24-12-4-5-13-24/h6-7,14H,2-5,8-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: POYXQBBZLUKYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2401332
• LogD (pH = 7.4): 0.6188228
• Log P: 2.2367718
• Molar Refractivity: 100.7983 cm^3
• Polarizability: 40.537807 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.33
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6