2-cyclohexyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 325767
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc3c(c(n1)C)CCC3)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C24H28N4O2/c1-15-18-8-5-9-19(18)27-22(26-15)12-13-25-23(29)17-10-11-20-21(14-17)30-24(28-20)16-6-3-2-4-7-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,25,29)
• InChIKey: XDLPSYYZZDGOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1889114
• LogD (pH = 7.4): 4.1892495
• Log P: 4.189254
• Molar Refractivity: 114.877 cm^3
• Polarizability: 44.790997 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -7.31
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5