11-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 738302
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: c12c(ncn(c1=O)CCc1ccccc1)sc1c2CCC(C1)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O2S/c1-15-11-18(29-26-15)13-24-17-7-8-19-20(12-17)30-22-21(19)23(28)27(14-25-22)10-9-16-5-3-2-4-6-16/h2-6,11,14,17,24H,7-10,12-13H2,1H3
• InChIKey: GRVSHRHBDCZMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0058011
• LogD (pH = 7.4): 2.7373524
• Log P: 3.5720537
• Molar Refractivity: 119.4313 cm^3
• Polarizability: 44.12734 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -5.41
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6