N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]oxane-4-carboxamide

• ChemBase ID: 788310
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(NC(CN1Cc2c(CC1)cccc2)C)C1CCOCC1
• Canonical SMILES: CC(NC(=O)C1CCOCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-14(19-18(21)16-7-10-22-11-8-16)12-20-9-6-15-4-2-3-5-17(15)13-20/h2-5,14,16H,6-13H2,1H3,(H,19,21)
• InChIKey: KMYANTJFOBLFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]oxane-4-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6059633
• LogD (pH = 7.4): 1.1520504
• Log P: 1.8139747
• Molar Refractivity: 88.4734 cm^3
• Polarizability: 34.314934 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4