N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase ID: 500989
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-22(12-16-15-6-2-3-7-17(15)27-21-16)19(26)13-24-18(25)10-14(11-20-24)23-8-4-5-9-23/h10-11H,2-9,12-13H2,1H3
• InChIKey: ZGDVRQAMKAHPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586885
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5133539
• LogD (pH = 7.4): 0.51335496
• Log P: 0.51335496
• Molar Refractivity: 102.8391 cm^3
• Polarizability: 37.540276 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -2.24
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5