N-(3-hydroxypropyl)-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]azepane-2-carboxamide

• ChemBase ID: 833313
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(C1N(C)CCCCC1)N(C/C=C/c1ccccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C1CCCCCN1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H30N2O2/c1-21-14-7-3-6-13-19(21)20(24)22(16-9-17-23)15-8-12-18-10-4-2-5-11-18/h2,4-5,8,10-12,19,23H,3,6-7,9,13-17H2,1H3/b12-8+
• InChIKey: AHZSZNIZWSEOEE-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]azepane-2-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]azepane-2-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-methyl-N-[(2E)-3-phenyl-2-propen-1-yl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.297393
• LogD (pH = 7.4): 1.4641678
• Log P: 2.5196998
• Molar Refractivity: 100.2655 cm^3
• Polarizability: 38.579082 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.75
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7