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

• ChemBase ID: 430066
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-22(11-17-21-15-8-4-5-9-16(15)26-17)18(24)12-23-19(25)14-7-3-2-6-13(14)10-20-23/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3
• InChIKey: VIJKXUIUPXFGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5788355
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2465935
• LogD (pH = 7.4): 2.2469947
• Log P: 2.2469997
• Molar Refractivity: 100.9189 cm^3
• Polarizability: 37.446312 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -4.28
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4