3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide

• ChemBase ID: 570588
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCCCN1CCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCCCN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-16(2)15-23-18-9-7-8-17(14-18)19(22)20-10-3-4-11-21-12-5-6-13-21/h7-9,14H,1,3-6,10-13,15H2,2H3,(H,20,22)
• InChIKey: FSRLZSUMDYGINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-(4-pyrrolidin-1-ylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5753848
• LogD (pH = 7.4): 0.4677046
• Log P: 2.8662665
• Molar Refractivity: 95.0111 cm^3
• Polarizability: 36.49536 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.43
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9