N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 397230
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1(c2nc(C(=O)NCCCc3nc4c(o3)cc(cc4)C)ccc2)cnnc1
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H18N6O2/c1-13-7-8-14-16(10-13)27-18(24-14)6-3-9-20-19(26)15-4-2-5-17(23-15)25-11-21-22-12-25/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,20,26)
• InChIKey: PTSKBGYSAWIXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7961617
• LogD (pH = 7.4): 1.7962636
• Log P: 1.7962649
• Molar Refractivity: 111.0826 cm^3
• Polarizability: 38.18936 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -3.11
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6