N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]isoquinoline-5-carboxamide

• ChemBase ID: 668308
• Molecular Formular: C21H20N2O
• Molecular Mass: 316.3963
• Monoisotopic Mass: 316.15756327
• SMILES: C(=O)(c1c2c(cncc2)ccc1)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc2c1ccnc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N2O/c1-2-23(15-7-10-17-8-4-3-5-9-17)21(24)20-12-6-11-18-16-22-14-13-19(18)20/h3-14,16H,2,15H2,1H3/b10-7+
• InChIKey: OVEVCHIURRYNMG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]isoquinoline-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]isoquinoline-5-carboxamide
• Synonyms: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]isoquinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.719162
• LogD (pH = 7.4): 3.7340455
• Log P: 3.7342393
• Molar Refractivity: 98.9029 cm^3
• Polarizability: 38.50065 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -4.48
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5