N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 480873
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc(cc(n1)C)C)cc2)CCc1ccccc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nc(o3)CCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C24H24N4O2/c1-16-14-17(2)27-22(26-16)12-13-25-24(29)19-9-10-21-20(15-19)28-23(30-21)11-8-18-6-4-3-5-7-18/h3-7,9-10,14-15H,8,11-13H2,1-2H3,(H,25,29)
• InChIKey: KBQYCTNMJZZCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.760589
• LogD (pH = 7.4): 3.7613435
• Log P: 3.761353
• Molar Refractivity: 115.1318 cm^3
• Polarizability: 44.800076 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -7.11
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7