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

• ChemBase ID: 461256
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O3/c24-16(19-11-17-21-14-5-1-2-6-15(14)26-17)12-23-18(25)9-13(10-20-23)22-7-3-4-8-22/h1-2,5-6,9-10H,3-4,7-8,11-12H2,(H,19,24)
• InChIKey: QRAHXOXXYVJPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.591215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.047099285
• LogD (pH = 7.4): 0.047097318
• Log P: 0.0470998
• Molar Refractivity: 95.501 cm^3
• Polarizability: 36.681374 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.75
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5