3-(1,3-benzoxazol-2-ylmethyl)-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 321255
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: c12c(ncn(c1=O)Cc1nc3c(o1)cccc3)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)ncn(c2=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H13N3O2S/c1-2-10-7-11-15(22-10)17-9-19(16(11)20)8-14-18-12-5-3-4-6-13(12)21-14/h3-7,9H,2,8H2,1H3
• InChIKey: XUPKMCHRGDJSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-ylmethyl)-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(1,3-benzoxazol-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1293838
• LogD (pH = 7.4): 3.1295424
• Log P: 3.1295445
• Molar Refractivity: 84.2468 cm^3
• Polarizability: 32.202053 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.5
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 3