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

• ChemBase ID: 318780
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(onc1CC)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-15-19-16(23-20-15)11-21(4-2)17(22)14-9-12-7-5-6-8-13(12)10-18-14/h5-8,14,18H,3-4,9-11H2,1-2H3/t14-/m1/s1
• InChIKey: DYVMIBHSXQJZDX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2275808
• LogD (pH = 7.4): 1.5112357
• Log P: 2.1306818
• Molar Refractivity: 88.6167 cm^3
• Polarizability: 33.532917 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.5
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5