N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide

• ChemBase ID: 335034
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(c1ncc2c(c1)cccc2)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1ncc2c(c1)cccc2)CCOc1cccc(c1)OC
• InChI: InChI=1S/C21H22N2O3/c1-3-23(11-12-26-19-10-6-9-18(14-19)25-2)21(24)20-13-16-7-4-5-8-17(16)15-22-20/h4-10,13-15H,3,11-12H2,1-2H3
• InChIKey: WJCSUBLTZPCBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide
• Synonyms: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2720592
• LogD (pH = 7.4): 3.272079
• Log P: 3.2720792
• Molar Refractivity: 100.6151 cm^3
• Polarizability: 39.94304 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.79
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7