1-(2-methyl-1-benzofuran-5-carbonyl)-2-propylpyrrolidine

• ChemBase ID: 723734
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: C(=O)(N1C(CCC1)CCC)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCCC1CCCN1C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H21NO2/c1-3-5-15-6-4-9-18(15)17(19)13-7-8-16-14(11-13)10-12(2)20-16/h7-8,10-11,15H,3-6,9H2,1-2H3
• InChIKey: SGVKVVQTXJJNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-2-propylpyrrolidine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-2-propylpyrrolidine
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2-propylpyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4193864
• LogD (pH = 7.4): 3.4193866
• Log P: 3.4193866
• Molar Refractivity: 80.0054 cm^3
• Polarizability: 31.473492 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -4.03
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3