2-(1,4-diazepan-1-yl)-N-[1-(4-propylphenyl)ethyl]acetamide

• ChemBase ID: 488678
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C(=O)(NC(c1ccc(cc1)CCC)C)CN1CCCNCC1
• Canonical SMILES: CCCc1ccc(cc1)C(NC(=O)CN1CCNCCC1)C
• InChI: InChI=1S/C18H29N3O/c1-3-5-16-6-8-17(9-7-16)15(2)20-18(22)14-21-12-4-10-19-11-13-21/h6-9,15,19H,3-5,10-14H2,1-2H3,(H,20,22)
• InChIKey: VONRMRGWICDGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-N-[1-(4-propylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-N-[1-(4-propylphenyl)ethyl]acetamide
• Synonyms: 2-(1,4-diazepan-1-yl)-N-[1-(4-propylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4723864
• LogD (pH = 7.4): -0.11920568
• Log P: 2.1525245
• Molar Refractivity: 91.687 cm^3
• Polarizability: 35.89501 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -3.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6