N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 848998
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)c1cc2nc(oc2cc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3S/c1-10(2)18-21-13-8-11(4-5-14(13)26-18)19(25)23(3)9-15-20-12-6-7-27-16(12)17(24)22-15/h4-8,10H,9H2,1-3H3,(H,20,22,24)
• InChIKey: HWRVGAGCATYRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3719006
• LogD (pH = 7.4): 2.3619628
• Log P: 2.3720956
• Molar Refractivity: 102.9577 cm^3
• Polarizability: 38.745495 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.97
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 4