N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase ID: 864694
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H20N4OS/c1-11-7-12(2)18-15(8-11)13(3)19(21-18)20(25)24(4)10-14-5-6-16-17(9-14)23-26-22-16/h5-9,21H,10H2,1-4H3
• InChIKey: YOBDLUUYOSJNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6983676
• LogD (pH = 7.4): 4.6983676
• Log P: 4.6983676
• Molar Refractivity: 106.1124 cm^3
• Polarizability: 41.41438 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -5.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3