5-methyl-3-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 739182
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCc1[nH]nc(n1)CCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C20H20N4O2/c1-14-7-9-17-16(13-14)24(20(25)26-17)12-11-19-21-18(22-23-19)10-8-15-5-3-2-4-6-15/h2-7,9,13H,8,10-12H2,1H3,(H,21,22,23)
• InChIKey: RKJOXKPOZVZYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-3-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.0712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.053281
• LogD (pH = 7.4): 4.0445905
• Log P: 4.0534935
• Molar Refractivity: 99.8691 cm^3
• Polarizability: 37.394154 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.51