4-methyl-2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 466351
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1(c(nc(s1)CCNC(=O)Cn1c(=O)c2c(cn1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H16N4O4S/c1-10-15(17(24)25)26-14(20-10)6-7-18-13(22)9-21-16(23)12-5-3-2-4-11(12)8-19-21/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,24,25)
• InChIKey: ZLPOKXANWLFEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[2-(1-oxophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[(1-oxo-2(1H)-phthalazinyl)acetyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0443516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7023256
• LogD (pH = 7.4): -2.7464502
• Log P: 0.7231193
• Molar Refractivity: 95.3569 cm^3
• Polarizability: 35.194855 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.81
• LOG S: -2.61
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6