ethyl 3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]amino}propanoate

• ChemBase ID: 692841
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H24N4O3/c1-3-25-16(23)8-9-19-18(24)22-10-4-5-15(22)17-20-13-7-6-12(2)11-14(13)21-17/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: FAJUGUBEXFUGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.602502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.577989
• LogD (pH = 7.4): 1.7374339
• Log P: 1.7399653
• Molar Refractivity: 93.312 cm^3
• Polarizability: 37.202637 Å^3
• Polar Surface Area: 87.32 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: 2.36
• LOG S: -3.73
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6