2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase ID: 351527
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CC2c3c(CC2)cccc3)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1[nH]nnn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H17N5O/c24-17(11-13-10-9-12-5-1-2-6-14(12)13)19-16-8-4-3-7-15(16)18-20-22-23-21-18/h1-8,13H,9-11H2,(H,19,24)(H,20,21,22,23)
• InChIKey: QGQUDPGZGSXVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.161585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9347664
• LogD (pH = 7.4): 1.5052838
• Log P: 3.1071393
• Molar Refractivity: 105.3937 cm^3
• Polarizability: 34.855972 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.88
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4