2-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 682642
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C16H16N4O3/c1-3-14-17-7-10(8-18-14)16(21)19-9-15-20-12-6-11(22-2)4-5-13(12)23-15/h4-8H,3,9H2,1-2H3,(H,19,21)
• InChIKey: LOMBNWNECCXEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.821561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3956325
• LogD (pH = 7.4): 1.3956445
• Log P: 1.3956462
• Molar Refractivity: 83.0166 cm^3
• Polarizability: 32.441807 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.09
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5