N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase ID: 358455
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H16N4O3/c1-9-15(16-12(19-9)3-2-4-14(16)22)17(23)18-8-10-5-6-11-13(7-10)21-24-20-11/h5-7,19H,2-4,8H2,1H3,(H,18,23)
• InChIKey: VEALUTDRUPJTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4734745
• LogD (pH = 7.4): 1.4733669
• Log P: 1.4734759
• Molar Refractivity: 88.9312 cm^3
• Polarizability: 33.42377 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.63
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 3