N-(2-methoxyethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 444244
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1nccs1
• InChI: InChI=1S/C18H20N4O3S/c1-13-14-5-3-4-6-15(14)18(24)22(20-13)12-17(23)21(8-9-25-2)11-16-19-7-10-26-16/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: QKAIDHQCDOEWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(4-methyl-1-oxophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-(2-methoxyethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523395
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58636624
• LogD (pH = 7.4): 0.5865574
• Log P: 0.58655983
• Molar Refractivity: 98.7847 cm^3
• Polarizability: 37.214222 Å^3
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.27
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7