1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 774557
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(N)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(CC1)N
• InChI: InChI=1S/C14H21N3O3/c1-20-12-5-3-8-17(14(12)19)10-13(18)16-7-2-4-11(15)6-9-16/h3,5,8,11H,2,4,6-7,9-10,15H2,1H3
• InChIKey: RNVNTTLLCWGCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3-methoxypyridin-2-one
• Synonyms: 1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0655746
• LogD (pH = 7.4): -3.522258
• Log P: -1.0465257
• Molar Refractivity: 77.3872 cm^3
• Polarizability: 29.23569 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.27
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3