N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide

• ChemBase ID: 624580
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(=O)NC)CC1)c2)N1CCOCC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-20-17(25)14-5-6-24(12-14)18(26)13-3-4-16-15(11-13)21-19(22(16)2)23-7-9-27-10-8-23/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,25)
• InChIKey: ZWSQQFQUMSEXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide
• Synonyms: N-methyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40380862
• LogD (pH = 7.4): 0.5538205
• Log P: 0.55614877
• Molar Refractivity: 102.0592 cm^3
• Polarizability: 39.246853 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.29
• LOG S: -2.12
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3