2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-2-methoxyphenoxy]acetamide

• ChemBase ID: 347165
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(c(c2cc(c(OCC(=O)N)cc2)OC)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H20N4O3/c1-25-16-8-11(6-7-15(16)26-10-17(21)24)18-12-4-2-3-5-14(12)23-19(22)13(18)9-20/h6-8H,2-5,10H2,1H3,(H2,21,24)(H2,22,23)
• InChIKey: STCJBKHFYPPBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-2-methoxyphenoxy]acetamide
• IUPAC Traditional name: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-2-methoxyphenoxy]acetamide
• Synonyms: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-2-methoxyphenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6694126
• LogD (pH = 7.4): 1.7058101
• Log P: 1.7062949
• Molar Refractivity: 97.6644 cm^3
• Polarizability: 37.917286 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -4.28
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5