(3S)-3-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}azepan-2-one

• ChemBase ID: 695257
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1nc(N[C@@H]2C(=O)NCCCC2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C17H20N4O2/c1-23-15-8-3-2-6-12(15)13-9-10-16(21-20-13)19-14-7-4-5-11-18-17(14)22/h2-3,6,8-10,14H,4-5,7,11H2,1H3,(H,18,22)(H,19,21)/t14-/m0/s1
• InChIKey: VQSIPFGYGZJAPG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6720709
• LogD (pH = 7.4): 1.6754394
• Log P: 1.6754827
• Molar Refractivity: 90.1899 cm^3
• Polarizability: 34.67963 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -1.79
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4