N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 493855
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H18N2O3S/c21-11-12(8-13-4-3-7-24-13)9-19-18(23)16-10-20-17(22)15-6-2-1-5-14(15)16/h1-7,10,12,21H,8-9,11H2,(H,19,23)(H,20,22)
• InChIKey: MHVQYEWSVOWIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5724849
• LogD (pH = 7.4): 1.5724608
• Log P: 1.5724857
• Molar Refractivity: 93.4679 cm^3
• Polarizability: 35.242012 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.27
• LOG S: -2.78
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6