2-{[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

• ChemBase ID: 660219
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: c1(c2c(cc(cc2OC)OC)OC)nnn(c1)CC1OCCNC1
• Canonical SMILES: COc1cc(OC)cc(c1c1nnn(c1)CC1OCCNC1)OC
• InChI: InChI=1S/C16H22N4O4/c1-21-11-6-14(22-2)16(15(7-11)23-3)13-10-20(19-18-13)9-12-8-17-4-5-24-12/h6-7,10,12,17H,4-5,8-9H2,1-3H3
• InChIKey: KUEMBACKAKVVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}morpholine
• IUPAC Traditional name: 2-{[4-(2,4,6-trimethoxyphenyl)-1,2,3-triazol-1-yl]methyl}morpholine
• Synonyms: 2-{[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7209405
• LogD (pH = 7.4): -0.036460232
• Log P: 1.0571551
• Molar Refractivity: 98.9413 cm^3
• Polarizability: 35.40106 Å^3
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.95
• LOG S: 0.18
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 6