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

• ChemBase ID: 483500
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)C1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(19(25)12-9-18(24)23(11-12)13-3-4-13)8-7-17-20-15-6-5-14(26-2)10-16(15)21-17/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,20,21)
• InChIKey: CHUKTFMSKLJGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1648733
• LogD (pH = 7.4): 0.28109893
• Log P: 0.29193202
• Molar Refractivity: 96.08 cm^3
• Polarizability: 38.37805 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.52
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6