N-[(1-hydroxycyclohexyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 510152
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-20(22-15-21(26)9-4-1-5-10-21)18-14-27-19(23-18)13-24-11-8-16-6-2-3-7-17(16)12-24/h2-3,6-7,14,26H,1,4-5,8-13,15H2,(H,22,25)
• InChIKey: JFMSUDDBTXPLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.3
• H Acceptors: 5
• H Donor: 2
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5

JChem

• Acid pKa: 12.206752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.554968
• LogD (pH = 7.4): 2.1695304
• Log P: 2.187166
• Molar Refractivity: 103.3585 cm^3
• Polarizability: 39.61343 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true