N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 419051
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)scc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-22(18(23)16-13-7-3-2-6-12(13)11-25-16)10-15-20-17(21-24-15)14-8-4-5-9-19-14/h4-5,8-9,11H,2-3,6-7,10H2,1H3
• InChIKey: VWMMDNFGRUVLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7241504
• LogD (pH = 7.4): 3.7241504
• Log P: 3.7241504
• Molar Refractivity: 106.7398 cm^3
• Polarizability: 36.10936 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.47
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4