3-cyclopropaneamido-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide

• ChemBase ID: 788188
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(Nc1cc(C(=O)NCc2c(OC)cccc2)ccc1C)C1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C20H22N2O3/c1-13-7-8-15(11-17(13)22-20(24)14-9-10-14)19(23)21-12-16-5-3-4-6-18(16)25-2/h3-8,11,14H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JCYFOYOBUWZOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
• IUPAC Traditional name: 3-cyclopropaneamido-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-(2-methoxybenzyl)-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1452918
• LogD (pH = 7.4): 3.1452918
• Log P: 3.145292
• Molar Refractivity: 98.4123 cm^3
• Polarizability: 36.708324 Å^3
• Polar Surface Area: 67.43 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: 2.26
• LOG S: -3.6
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6