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

• ChemBase ID: 678561
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N6O3/c1-31-22(30)18-8-6-16(7-9-18)12-23-21(29)15-28-20(24-25-26-28)14-27-11-10-17-4-2-3-5-19(17)13-27/h2-9H,10-15H2,1H3,(H,23,29)
• InChIKey: FIVIENOGKUGELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3919462
• LogD (pH = 7.4): 1.7472324
• Log P: 1.7543033
• Molar Refractivity: 128.7679 cm^3
• Polarizability: 43.83258 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: 2.26
• LOG S: -3.67
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7