N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 787363
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(noc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C17H22N4O3/c1-21-10-13-6-4-3-5-12(13)9-14(21)17(22)18-8-7-16-19-15(11-23-2)20-24-16/h3-6,14H,7-11H2,1-2H3,(H,18,22)
• InChIKey: ABXWUSFANUBQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8216505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12832114
• LogD (pH = 7.4): 1.1513004
• Log P: 1.2655072
• Molar Refractivity: 90.792 cm^3
• Polarizability: 34.322163 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.19
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6