2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 710285
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(C(=O)N(Cc2occc2)CCO)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: OCCN(C(=O)C1Cc2ccccc2CN1CC)Cc1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-2-20-13-16-7-4-3-6-15(16)12-18(20)19(23)21(9-10-22)14-17-8-5-11-24-17/h3-8,11,18,22H,2,9-10,12-14H2,1H3
• InChIKey: OSTVHDJCCOUPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-(2-furylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2798316
• LogD (pH = 7.4): 1.6057899
• Log P: 1.736306
• Molar Refractivity: 93.4002 cm^3
• Polarizability: 35.977745 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.85
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6