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

• ChemBase ID: 821354
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H21N3O2S/c1-10-3-6-13-12(7-10)8-14(23-13)17(21)20(2)9-15-18-16(19-22-15)11-4-5-11/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: ZLMKDZFQPQULBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-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): 3.9241896
• LogD (pH = 7.4): 3.9241896
• Log P: 3.9241896
• Molar Refractivity: 90.3679 cm^3
• Polarizability: 33.307507 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: 2.6
• LOG S: -3.84
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4