4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 322975
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)CC)sc1c2CCC(C1)C
• Canonical SMILES: CCc1noc(n1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-12-18-13(22-19-12)7-20-8-17-15-14(16(20)21)10-5-4-9(2)6-11(10)23-15/h8-9H,3-7H2,1-2H3
• InChIKey: PAESXKCEWNUJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2659266
• LogD (pH = 7.4): 3.265974
• Log P: 3.2659745
• Molar Refractivity: 89.8377 cm^3
• Polarizability: 32.218742 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.79
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3