(2S)-N2-ethyl-N1-(2-methyl-1-benzofuran-5-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 648347
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H21N3O3/c1-3-18-16(21)14-5-4-8-20(14)17(22)19-13-6-7-15-12(10-13)9-11(2)23-15/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1
• InChIKey: HJAQAPTYYKJONR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-ethyl-N1-(2-methyl-1-benzofuran-5-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-ethyl-N1-(2-methyl-1-benzofuran-5-yl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-ethyl-N~1~-(2-methyl-1-benzofuran-5-yl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5527259
• LogD (pH = 7.4): 1.5527251
• Log P: 1.552726
• Molar Refractivity: 88.2203 cm^3
• Polarizability: 34.012188 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.43
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3