2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide

• ChemBase ID: 649235
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(C(NC(=O)C)C(C)C)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C(C(C)C)NC(=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C18H26N2O3/c1-6-11-20(12-15-9-7-8-10-16(15)23-5)18(22)17(13(2)3)19-14(4)21/h6-10,13,17H,1,11-12H2,2-5H3,(H,19,21)
• InChIKey: AXEVEKIZVWCJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide
• IUPAC Traditional name: 2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide
• Synonyms: 2-(acetylamino)-N-allyl-N-(2-methoxybenzyl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0660915
• LogD (pH = 7.4): 2.0660903
• Log P: 2.0660918
• Molar Refractivity: 90.7908 cm^3
• Polarizability: 35.274235 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.59
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8