N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 755278
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O3/c1-22-16(24)8-13(10-20-22)23-7-6-12(11-23)9-19-18(25)17-14-4-2-3-5-15(14)26-21-17/h8,10,12H,2-7,9,11H2,1H3,(H,19,25)
• InChIKey: NOTHDFLGCNTRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.501418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51085716
• LogD (pH = 7.4): 0.5108546
• Log P: 0.51085764
• Molar Refractivity: 98.7498 cm^3
• Polarizability: 35.51576 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.37
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4