ethyl 2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetate

• ChemBase ID: 507005
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C16H21N3O2/c1-3-21-15(20)10-19-8-4-5-14(19)16-17-12-7-6-11(2)9-13(12)18-16/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,17,18)
• InChIKey: GULXZNYQZNXITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetate
• Synonyms: ethyl [2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9877814
• LogD (pH = 7.4): 2.3778791
• Log P: 2.3859277
• Molar Refractivity: 80.768 cm^3
• Polarizability: 32.70267 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -2.84
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5