11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 737180
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c12c(ncn(c1=O)Cc1noc(c1)C)sc1c2CCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1noc(c1)C
• InChI: InChI=1S/C16H16N4O3S/c1-9-5-11(18-23-9)6-20-8-17-15-14(16(20)22)12-3-4-19(10(2)21)7-13(12)24-15/h5,8H,3-4,6-7H2,1-2H3
• InChIKey: BCRXEVYWLKLCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-acetyl-3-[(5-methylisoxazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6054501
• LogD (pH = 7.4): 0.60552555
• Log P: 0.60552657
• Molar Refractivity: 90.6515 cm^3
• Polarizability: 32.66736 Å^3
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.94
• LOG S: -2.21
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 2