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

• ChemBase ID: 637921
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: C1(C(=O)N(Cc2nccs2)CCO)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: OCCN(C(=O)C1Cc2ccccc2CN1CC)Cc1nccs1
• InChI: InChI=1S/C18H23N3O2S/c1-2-20-12-15-6-4-3-5-14(15)11-16(20)18(23)21(8-9-22)13-17-19-7-10-24-17/h3-7,10,16,22H,2,8-9,11-13H2,1H3
• InChIKey: UNCFPNGPWIAYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20401204
• LogD (pH = 7.4): 1.3326025
• Log P: 1.4080185
• Molar Refractivity: 95.5447 cm^3
• Polarizability: 36.897522 Å^3
• Polar Surface Area: 56.67 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: 1.81
• LOG S: -3.27
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6