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

• ChemBase ID: 570467
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)Cn1nnnc1CN1CCCC1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-28-18-9-8-15-6-2-3-7-16(15)17(18)12-21-20(27)14-26-19(22-23-24-26)13-25-10-4-5-11-25/h2-3,6-9H,4-5,10-14H2,1H3,(H,21,27)
• InChIKey: VFXKBKBTPSLWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxynaphthalen-1-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(2-methoxynaphthalen-1-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(2-methoxy-1-naphthyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3279871
• LogD (pH = 7.4): 1.187959
• Log P: 1.2240678
• Molar Refractivity: 119.2748 cm^3
• Polarizability: 41.73572 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.96
• LOG S: -2.37
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6