N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide

• ChemBase ID: 723260
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)NCCC2OCCN(C2)C)c2c(cncc2)ccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H21N3O2/c1-20-9-10-22-14(12-20)5-8-19-17(21)16-4-2-3-13-11-18-7-6-15(13)16/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: RFKBAVOWMXCJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide
• Synonyms: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97006756
• LogD (pH = 7.4): 0.52981883
• Log P: 0.73923737
• Molar Refractivity: 85.9556 cm^3
• Polarizability: 34.15909 Å^3
• Polar Surface Area: 54.46 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: 0.47
• LOG S: -1.78
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4