N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 596468
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CC1CNCC1)CC
• Canonical SMILES: CCN(C(=O)CC1CNCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H26N4O2/c1-3-22(18(23)10-13-6-8-19-12-13)9-7-17-20-15-5-4-14(24-2)11-16(15)21-17/h4-5,11,13,19H,3,6-10,12H2,1-2H3,(H,20,21)
• InChIKey: XRXQCAFBTWNBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8348339
• LogD (pH = 7.4): -2.2964468
• Log P: 0.5899924
• Molar Refractivity: 93.3493 cm^3
• Polarizability: 37.582237 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.17
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7