N-[(2S)-1-methoxypropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 575564
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@H](COC)C)cccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C12H15N5O2/c1-8(7-19-2)13-12(18)10-6-4-3-5-9(10)11-14-16-17-15-11/h3-6,8H,7H2,1-2H3,(H,13,18)(H,14,15,16,17)/t8-/m0/s1
• InChIKey: SPJUMVVYTQYNFM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxypropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2S)-1-methoxypropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49121258
• LogD (pH = 7.4): -0.90473247
• Log P: 0.6977218
• Molar Refractivity: 82.8576 cm^3
• Polarizability: 26.591043 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -2.49
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5