1-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]azepane-2-carboxamide

• ChemBase ID: 526103
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-21-11-6-2-3-9-16(21)17(23)19-10-12-22-18(24)15-8-5-4-7-14(15)13-20-22/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3,(H,19,23)
• InChIKey: VHXCIKQRCRFPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]azepane-2-carboxamide
• Synonyms: 1-methyl-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0608177
• LogD (pH = 7.4): 0.7121268
• Log P: 1.6338173
• Molar Refractivity: 94.3851 cm^3
• Polarizability: 35.414276 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4