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

• ChemBase ID: 327178
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CNCC1)CC
• Canonical SMILES: CCN(C(=O)C1CNCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H24N4O2/c1-3-21(17(22)12-6-8-18-11-12)9-7-16-19-14-5-4-13(23-2)10-15(14)20-16/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: XRDVZMXEAPZERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.14863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9392993
• LogD (pH = 7.4): -2.123875
• Log P: 0.6059454
• Molar Refractivity: 88.6972 cm^3
• Polarizability: 35.73889 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: 1.6
• LOG S: -2.87
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6