N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 434514
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-13-15-9-8-14(26-2)12-18(15)27-19(13)20(25)21-10-5-11-24-17-7-4-3-6-16(17)22-23-24/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,25)
• InChIKey: UGBSQHYPWXVJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7958257
• LogD (pH = 7.4): 2.7958298
• Log P: 2.7958298
• Molar Refractivity: 112.4266 cm^3
• Polarizability: 40.38665 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.96
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6