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

• ChemBase ID: 571639
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-3-4-18-15(9-13)10-19(26-18)20(24)23(2)12-16-11-17(22-25-16)14-5-7-21-8-6-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3
• InChIKey: KQWAEXXYSACPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-{[3-(pyridin-4-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-4-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N,5-dimethyl-N-{[3-(4-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): 3.8754616
• LogD (pH = 7.4): 3.8801944
• Log P: 3.8802552
• Molar Refractivity: 102.328 cm^3
• Polarizability: 39.45586 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: 2.79
• LOG S: -4.26
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4