N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 824788
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C16H27N5O3/c1-16(2,20-5-8-23-9-6-20)12-17-15(22)14-11-21(19-18-14)10-13-4-3-7-24-13/h11,13H,3-10,12H2,1-2H3,(H,17,22)
• InChIKey: DCHZCVYFFMBVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-methyl-2-(4-morpholinyl)propyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704042
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5110021
• LogD (pH = 7.4): 0.3591152
• Log P: 0.3962815
• Molar Refractivity: 101.3268 cm^3
• Polarizability: 34.482986 Å^3
• Polar Surface Area: 81.51 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: 0.23
• LOG S: -1.97
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6