2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

• ChemBase ID: 623695
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: n1(c(nnn1)N)CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H15N7O2/c1-22-10-2-3-11-8(5-10)4-9(16-11)6-15-12(21)7-20-13(14)17-18-19-20/h2-5,16H,6-7H2,1H3,(H,15,21)(H2,14,17,19)
• InChIKey: MIWXHGXBSPKNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388231
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3116831
• LogD (pH = 7.4): -0.3116829
• Log P: -0.31168252
• Molar Refractivity: 92.5516 cm^3
• Polarizability: 30.597572 Å^3
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -2.11
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 5