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

• ChemBase ID: 864445
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-6-7-18-14(9-13)10-19(26-18)20(24)23(2)12-15-11-17(22-25-15)16-5-3-4-8-21-16/h3-5,8,10-11,13H,6-7,9,12H2,1-2H3
• InChIKey: UANFVGSSELIVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.266097
• LogD (pH = 7.4): 4.2661057
• Log P: 4.2661057
• Molar Refractivity: 101.956 cm^3
• Polarizability: 39.464134 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: 2.83
• LOG S: -4.3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4