N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 753436
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2ccc(cc2)OC)CCOC)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1nnn[nH]1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-12-11-24(13-14-7-9-15(27-2)10-8-14)19(25)17-6-4-3-5-16(17)18-20-22-23-21-18/h3-10H,11-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: KSXQODSDVBZADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(4-methoxybenzyl)-N-(2-methoxyethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88210326
• LogD (pH = 7.4): 0.46914962
• Log P: 2.0716248
• Molar Refractivity: 114.4113 cm^3
• Polarizability: 38.679394 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 8