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

• ChemBase ID: 823340
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H23N5O/c1-21(2,13-14-11-15-7-3-4-8-16(15)12-14)22-20(27)18-10-6-5-9-17(18)19-23-25-26-24-19/h3-10,14H,11-13H2,1-2H3,(H,22,27)(H,23,24,25,26)
• InChIKey: RAMMVRAKGUWFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.630734
• LogD (pH = 7.4): 2.2172365
• Log P: 3.8196914
• Molar Refractivity: 118.2085 cm^3
• Polarizability: 40.102562 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -4.92
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5