N-[4-(morpholin-4-yl)butan-2-yl]-3-propanamidobenzamide

• ChemBase ID: 681795
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(NC(CCN1CCOCC1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC(CCN1CCOCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-17(22)20-16-6-4-5-15(13-16)18(23)19-14(2)7-8-21-9-11-24-12-10-21/h4-6,13-14H,3,7-12H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: DSISUJFZHHUKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-yl)butan-2-yl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[4-(morpholin-4-yl)butan-2-yl]-3-propanamidobenzamide
• Synonyms: N-(1-methyl-3-morpholin-4-ylpropyl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38021386
• LogD (pH = 7.4): 1.0728004
• Log P: 1.2624872
• Molar Refractivity: 95.9008 cm^3
• Polarizability: 36.109512 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7