N-[4-(azepan-1-yl)butyl]-3-butanamidobenzamide

• ChemBase ID: 584539
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(c1cc(NC(=O)CCC)ccc1)NCCCCN1CCCCCC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCCCN1CCCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-10-20(25)23-19-12-9-11-18(17-19)21(26)22-13-5-8-16-24-14-6-3-4-7-15-24/h9,11-12,17H,2-8,10,13-16H2,1H3,(H,22,26)(H,23,25)
• InChIKey: VBNJQALBGYEZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)butyl]-3-butanamidobenzamide
• IUPAC Traditional name: N-[4-(azepan-1-yl)butyl]-3-butanamidobenzamide
• Synonyms: N-(4-azepan-1-ylbutyl)-3-(butyrylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14981766
• LogD (pH = 7.4): 0.64783555
• Log P: 3.3212788
• Molar Refractivity: 108.3961 cm^3
• Polarizability: 40.935154 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.84
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9