2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 602733
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C18H18N2O2S/c19-18(22)17-9-14-5-1-2-6-15(14)10-20(17)11-16-8-13(12-23-16)4-3-7-21/h1-2,5-6,8,12,17,21H,7,9-11H2,(H2,19,22)
• InChIKey: JBSDNSDEEPRNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0730076
• LogD (pH = 7.4): 2.1208546
• Log P: 2.1813767
• Molar Refractivity: 89.5127 cm^3
• Polarizability: 34.81596 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -2.9
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5