2-cyano-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 357540
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)c1c(C#N)cccc1
• Canonical SMILES: C=CCN(C(=O)c1ccccc1C#N)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H18N2O2/c1-3-11-21(14-15-7-6-9-17(12-15)23-2)19(22)18-10-5-4-8-16(18)13-20/h3-10,12H,1,11,14H2,2H3
• InChIKey: LCMXETMFQQEGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 2-cyano-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-2-cyano-N-(3-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4253862
• LogD (pH = 7.4): 3.4253862
• Log P: 3.4253862
• Molar Refractivity: 90.8899 cm^3
• Polarizability: 34.22787 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.34
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6