2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 384856
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H20N4O3S/c1-18(8-12-17-10-4-2-3-5-11(10)23-12)14(21)9-19-13(20)6-7-16-15(19)22/h2-9H2,1H3,(H,16,22)
• InChIKey: BSLNBVWAARLQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04349673
• LogD (pH = 7.4): 0.04389666
• Log P: 0.043903098
• Molar Refractivity: 84.4869 cm^3
• Polarizability: 32.345192 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.05
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4