N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 631534
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cnccc2)CCOC)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1[nH]nnn1)Cc1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-25-10-9-23(12-13-5-4-8-18-11-13)17(24)15-7-3-2-6-14(15)16-19-21-22-20-16/h2-8,11H,9-10,12H2,1H3,(H,19,20,21,22)
• InChIKey: VCRZHSGRQWQRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.546342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1900027
• LogD (pH = 7.4): -0.5910297
• Log P: 0.28115556
• Molar Refractivity: 105.7912 cm^3
• Polarizability: 35.266197 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.38
• LOG S: -1.35
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7