N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 857111
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H18N4O2/c1-11-4-6-15-14(8-11)12(2)18(20-15)19(24)23(3)10-13-5-7-16-17(9-13)22-25-21-16/h4-9,20H,10H2,1-3H3
• InChIKey: WXSVSKGMTHLZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3913398
• LogD (pH = 7.4): 3.3913398
• Log P: 3.39134
• Molar Refractivity: 96.6656 cm^3
• Polarizability: 37.824768 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -4.59
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3