2-(3-methoxyphenyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 360614
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nc2c(o1)cc(C(=O)NCCCn1nncc1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C20H19N5O3/c1-27-16-5-2-4-15(12-16)20-23-17-7-6-14(13-18(17)28-20)19(26)21-8-3-10-25-11-9-22-24-25/h2,4-7,9,11-13H,3,8,10H2,1H3,(H,21,26)
• InChIKey: PWXWRCXAKBFDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-[3-(1,2,3-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-methoxyphenyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.169937
• LogD (pH = 7.4): 2.1699455
• Log P: 2.1699455
• Molar Refractivity: 124.4778 cm^3
• Polarizability: 40.50447 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -4.29
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7