N-(5-methylhexan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 822896
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)8-9-16(3)22-21(25)20-12-19(26-23-20)14-24-11-10-17-6-4-5-7-18(17)13-24/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: JECGTAGVRFYHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylhexan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(5-methylhexan-2-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,4-dimethylpentyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.613785
• LogD (pH = 7.4): 3.8059769
• Log P: 3.8957791
• Molar Refractivity: 104.8875 cm^3
• Polarizability: 39.71635 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.2
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7