N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 505229
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H17N3O3/c1-11-4-6-14-12(2)18(24-17(14)8-11)19(23)22(3)10-13-5-7-15-16(9-13)21-25-20-15/h4-9H,10H2,1-3H3
• InChIKey: VJJCJMFQHLLUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,3,6-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4517014
• LogD (pH = 7.4): 3.4517014
• Log P: 3.4517014
• Molar Refractivity: 94.4202 cm^3
• Polarizability: 36.98893 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -5.05
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3