N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 446362
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19(17-9-3-6-14-7-4-10-21-18(14)17)22-11-12-24-20(26)16-8-2-1-5-15(16)13-23-24/h1-3,5-6,8-9,13,21H,4,7,10-12H2,(H,22,25)
• InChIKey: UUDIUSSSFFCFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-[2-(1-oxophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6953452
• LogD (pH = 7.4): 2.6968186
• Log P: 2.6968374
• Molar Refractivity: 103.2427 cm^3
• Polarizability: 36.96145 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.09
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4