1-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopropane-1-carboxamide

• ChemBase ID: 864850
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C1(C(=O)NCc2c(c(OC)ccc2)OCC)(CC1)N
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)C1(N)CC1
• InChI: InChI=1S/C14H20N2O3/c1-3-19-12-10(5-4-6-11(12)18-2)9-16-13(17)14(15)7-8-14/h4-6H,3,7-9,15H2,1-2H3,(H,16,17)
• InChIKey: IVYZVUOOBQCWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-(2-ethoxy-3-methoxybenzyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8559539
• LogD (pH = 7.4): -0.19745927
• Log P: 0.7289081
• Molar Refractivity: 72.2609 cm^3
• Polarizability: 28.422363 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.971731

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -2.58
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6