N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide

• ChemBase ID: 774736
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C(=O)(C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC)Nc1c(CC)cccc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C22H27N3O4/c1-6-14-9-7-8-10-16(14)24-20(27)19(26)23-15-11-12-17(18(13-15)29-5)25-21(28)22(2,3)4/h7-13H,6H2,1-5H3,(H,23,26)(H,24,27)(H,25,28)
• InChIKey: LXGAIJHMNLEVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-N'-(2-ethylphenyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.804042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4424157
• LogD (pH = 7.4): 4.442255
• Log P: 4.4424176
• Molar Refractivity: 115.664 cm^3
• Polarizability: 42.533855 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -4.01
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7