N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide

• ChemBase ID: 345321
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CN1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-8-14(16-9-22-13-23-10-16)6-15-7-17(27-20(15)18)11-24-19(26)12-25-4-2-1-3-5-25/h6,8-10,13,17H,1-5,7,11-12H2,(H,24,26)
• InChIKey: BJXPWMMKVFAGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -3.68
• Polar Surface Area: 67.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.392483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.021707568
• LogD (pH = 7.4): 1.630729
• Log P: 2.0067172
• Molar Refractivity: 105.0709 cm^3
• Polarizability: 41.738384 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5