methyl 4-({2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate

• ChemBase ID: 587103
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H26N6O3/c1-28-19(27)16-8-6-15(7-9-16)12-20-18(26)14-25-17(21-22-23-25)13-24-10-4-2-3-5-11-24/h6-9H,2-5,10-14H2,1H3,(H,20,26)
• InChIKey: YGFOFUVTWFTFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate
• Synonyms: methyl 4-[({[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07151713
• LogD (pH = 7.4): 1.2078369
• Log P: 1.2848766
• Molar Refractivity: 117.5887 cm^3
• Polarizability: 39.865173 Å^3
• Polar Surface Area: 102.24 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: 1.96
• LOG S: -2.62
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7