N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide

• ChemBase ID: 577034
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2C(COCC2)CCC)ccc1
• Canonical SMILES: CCCC1COCCN1Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-5-18-14-26-11-10-24(18)13-16-6-4-7-17(12-16)20(25)21-19-9-8-15(2)22-23-19/h4,6-9,12,18H,3,5,10-11,13-14H2,1-2H3,(H,21,23,25)
• InChIKey: TUKSGUDKAMBMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide
• IUPAC Traditional name: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide
• Synonyms: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.146294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3551607
• LogD (pH = 7.4): 2.5970771
• Log P: 2.7000782
• Molar Refractivity: 105.3639 cm^3
• Polarizability: 39.137646 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6