3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 693537
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c2oc(cc2ccc1)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cccc2c1oc(c2)C)C
• InChI: InChI=1S/C17H22N2O3/c1-12-9-13-5-4-6-14(15(13)22-12)16(20)19-8-7-17(21,11-19)10-18(2)3/h4-6,9,21H,7-8,10-11H2,1-3H3
• InChIKey: REWLSYRGVUYAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3655798
• LogD (pH = 7.4): -0.767668
• Log P: 0.83043605
• Molar Refractivity: 85.6882 cm^3
• Polarizability: 33.611702 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -2.97
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3