3-butanamido-N-methyl-N-[2-(morpholin-4-yl)propyl]benzamide

• ChemBase ID: 499535
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(N(CC(N1CCOCC1)C)C)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-6-18(23)20-17-8-5-7-16(13-17)19(24)21(3)14-15(2)22-9-11-25-12-10-22/h5,7-8,13,15H,4,6,9-12,14H2,1-3H3,(H,20,23)
• InChIKey: SFOGKSCVAFQGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-methyl-N-[2-(morpholin-4-yl)propyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-methyl-N-[2-(morpholin-4-yl)propyl]benzamide
• Synonyms: 3-(butyrylamino)-N-methyl-N-(2-morpholin-4-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87370086
• LogD (pH = 7.4): 1.8243663
• Log P: 1.8707722
• Molar Refractivity: 100.5331 cm^3
• Polarizability: 37.948227 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7