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

• ChemBase ID: 851438
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N3OS/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: CUNZNPHVAKZZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6771128
• LogD (pH = 7.4): 3.677113
• Log P: 3.677113
• Molar Refractivity: 91.5681 cm^3
• Polarizability: 35.833492 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.29
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4