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

• ChemBase ID: 450068
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H22ClN3O2/c22-19-9-15(17-10-23-13-24-11-17)7-16-8-18(27-21(16)19)12-25-20(26)6-14-4-2-1-3-5-14/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26)
• InChIKey: GJTGLAIJWVASOO-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-(cyclohex-1-en-1-yl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-cyclohexen-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1613524
• LogD (pH = 7.4): 3.1613765
• Log P: 3.1613767
• Molar Refractivity: 106.1272 cm^3
• Polarizability: 41.810635 Å^3
• Polar Surface Area: 64.11 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: 3.87
• LOG S: -5.72
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5