3-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]benzamide

• ChemBase ID: 687567
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(NCc1c(c(OC)ccc1)OCC)c1cc(N)ccc1
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C17H20N2O3/c1-3-22-16-13(7-5-9-15(16)21-2)11-19-17(20)12-6-4-8-14(18)10-12/h4-10H,3,11,18H2,1-2H3,(H,19,20)
• InChIKey: AKDYVQRXIHGVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: 3-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]benzamide
• Synonyms: 3-amino-N-(2-ethoxy-3-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9830886
• LogD (pH = 7.4): 1.984556
• Log P: 1.9845748
• Molar Refractivity: 87.0211 cm^3
• Polarizability: 32.610794 Å^3
• Polar Surface Area: 73.58 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: 2.24
• LOG S: -3.3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6