methyl 4-[5-({methyl[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 526684
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1c(noc1CN(CCN1Cc2c(CC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H26N4O3/c1-26(13-14-27-12-11-17-5-3-4-6-20(17)15-27)16-21-24-22(25-30-21)18-7-9-19(10-8-18)23(28)29-2/h3-10H,11-16H2,1-2H3
• InChIKey: RGLZBCHFWNJFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-({methyl[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-(5-{[[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl](methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1632512
• LogD (pH = 7.4): 3.0830386
• Log P: 4.0614076
• Molar Refractivity: 127.9215 cm^3
• Polarizability: 44.8626 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.71
• LOG S: -2.55
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 7