2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase ID: 441948
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4O2S/c1-13-14-6-2-3-7-15(14)20(26)24(23-13)12-18(25)21-11-10-19-22-16-8-4-5-9-17(16)27-19/h2-3,6-7H,4-5,8-12H2,1H3,(H,21,25)
• InChIKey: IBZWMTMSGYBBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.841891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.104681
• LogD (pH = 7.4): 2.1054716
• Log P: 2.1054816
• Molar Refractivity: 104.5404 cm^3
• Polarizability: 39.279396 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.89
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5