2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 369623
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)Cn1nnnc1CN1CCCCCC1)OC
• InChI: InChI=1S/C19H28N6O3/c1-27-16-7-8-17(28-2)15(11-16)12-20-19(26)14-25-18(21-22-23-25)13-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12-14H2,1-2H3,(H,20,26)
• InChIKey: AIWMOSAZZKSXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2,5-dimethoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791021
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.24730235
• LogD (pH = 7.4): 0.88901734
• Log P: 0.96605706
• Molar Refractivity: 118.4898 cm^3
• Polarizability: 40.47438 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.0
• LOG S: -1.86
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6