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

• ChemBase ID: 460432
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc2c(s1)CCC(C2)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-4-15-17-14(18-21-15)9-19(3)16(20)13-8-11-7-10(2)5-6-12(11)22-13/h8,10H,4-7,9H2,1-3H3
• InChIKey: DBZFKVRKAXQRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8579624
• LogD (pH = 7.4): 3.8579624
• Log P: 3.8579624
• Molar Refractivity: 87.5956 cm^3
• Polarizability: 32.191982 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.23
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4