N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase ID: 384354
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c(non1)ccc(c2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H17N3O2/c22-18(10-14-7-6-13-3-1-2-4-15(13)14)19-11-12-5-8-16-17(9-12)21-23-20-16/h1-5,8-9,14H,6-7,10-11H2,(H,19,22)
• InChIKey: UGLBVDWSFHSKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8835065
• LogD (pH = 7.4): 2.8835065
• Log P: 2.8835065
• Molar Refractivity: 87.1625 cm^3
• Polarizability: 34.011166 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.93
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4