(1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase ID: 342573
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n1c(noc1CN(CC1OCCOC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CC1OCCOC1)C
• InChI: InChI=1S/C16H21N3O4/c1-19(9-14-11-21-7-8-22-14)10-15-17-16(18-23-15)12-3-5-13(20-2)6-4-12/h3-6,14H,7-11H2,1-2H3
• InChIKey: JGCGCCXCENSPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• Synonyms: (1,4-dioxan-2-ylmethyl){[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4463566
• LogD (pH = 7.4): 1.6160396
• Log P: 1.7003117
• Molar Refractivity: 96.2063 cm^3
• Polarizability: 33.32354 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.23
• LOG S: -0.01
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5