N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 384731
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(OC(C2)CNC(=O)CN2CCCC2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(CN1CCCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-4-6-19(22-12-15)16-5-7-20-17(10-16)11-18(26-20)13-23-21(25)14-24-8-2-3-9-24/h4-7,10,12,18H,2-3,8-9,11,13-14H2,1H3,(H,23,25)
• InChIKey: GRXXQGRVWSQJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31505388
• LogD (pH = 7.4): 2.1073027
• Log P: 2.5632136
• Molar Refractivity: 101.5131 cm^3
• Polarizability: 40.682343 Å^3
• Polar Surface Area: 54.46 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: 3.54
• LOG S: -3.96
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5