N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide

• ChemBase ID: 447694
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1CC(C(=O)NCC)CC1)c(c2)OC)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc2c(cc1OC)n(c(=O)n2C)C
• InChI: InChI=1S/C18H25N5O4/c1-5-19-16(24)11-6-7-23(10-11)17(25)20-12-8-13-14(9-15(12)27-4)22(3)18(26)21(13)2/h8-9,11H,5-7,10H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: MSWBNLJVHRVJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N1-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)pyrrolidine-1,3-dicarboxamide
• Synonyms: N~3~-ethyl-N~1~-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.012755566
• LogD (pH = 7.4): -0.012773173
• Log P: -0.012755305
• Molar Refractivity: 101.1173 cm^3
• Polarizability: 37.590496 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.17
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 4