5-[(2E)-but-2-en-1-yl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 655290
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H18N4O2/c1-3-4-8-16-20-21-17(24-16)18(23)22(2)12-14-7-5-6-13-11-19-10-9-15(13)14/h3-7,9-11H,8,12H2,1-2H3/b4-3+
• InChIKey: PXFQJDWBJSVEBB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-but-2-en-1-yl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: 5-[(2E)-but-2-en-1-yl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• Synonyms: 5-[(2E)-but-2-en-1-yl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3677626
• LogD (pH = 7.4): 1.4756978
• Log P: 1.4773165
• Molar Refractivity: 93.6247 cm^3
• Polarizability: 35.2841 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.29
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5