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

• ChemBase ID: 789400
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)(c1cc(NC(=O)CCC)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H28N2O3/c1-3-7-18(22)20-16-9-4-8-15(14-16)19(23)21(2)12-5-10-17-11-6-13-24-17/h4,8-9,14,17H,3,5-7,10-13H2,1-2H3,(H,20,22)
• InChIKey: JRATZKNMXGLELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6499643
• LogD (pH = 7.4): 2.6499643
• Log P: 2.6499646
• Molar Refractivity: 96.7854 cm^3
• Polarizability: 36.41995 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.36
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8