methyl 4-({[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}methyl)benzoate

• ChemBase ID: 456272
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C17H20N4O4/c1-24-17(23)13-6-4-12(5-7-13)9-18-16(22)15-11-21(20-19-15)10-14-3-2-8-25-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,18,22)
• InChIKey: KEOMOAKMQKNAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]formamido}methyl)benzoate
• Synonyms: methyl 4-[({[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.654323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6269355
• LogD (pH = 7.4): 1.6269144
• Log P: 1.6269358
• Molar Refractivity: 101.8141 cm^3
• Polarizability: 34.12767 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -4.41
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6