N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 454466
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C16H20N4O3/c21-16(17-10-14-12-22-8-9-23-14)15-11-20(19-18-15)7-6-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,17,21)
• InChIKey: KOUPVJFQKXTYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2878218
• LogD (pH = 7.4): 1.2878027
• Log P: 1.2878221
• Molar Refractivity: 96.0773 cm^3
• Polarizability: 32.13426 Å^3
• Polar Surface Area: 78.27 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: 0.54
• LOG S: -3.46
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6