(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 776309
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)Nc2cc(c3nnc(o3)CC)ccc2OC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-18-22-23-19(27-18)13-8-9-17(26-2)16(10-13)21-20(25)24-11-14-6-4-5-7-15(14)12-24/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3,(H,21,25)/t14-,15+
• InChIKey: GKEYIIVANLUGEO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1961346
• LogD (pH = 7.4): 2.1961148
• Log P: 2.196135
• Molar Refractivity: 115.9497 cm^3
• Polarizability: 39.055458 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4