N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 724672
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)C2CC=CCC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-11-15(2)25-21(24-14)19-10-6-9-17-12-18(27-20(17)19)13-23-22(26)16-7-4-3-5-8-16/h3-4,6,9-11,16,18H,5,7-8,12-13H2,1-2H3,(H,23,26)
• InChIKey: QITARNAAFILWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4510937
• LogD (pH = 7.4): 3.4518557
• Log P: 3.4518654
• Molar Refractivity: 116.4718 cm^3
• Polarizability: 40.94647 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.36
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4