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

• ChemBase ID: 392415
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(C(=O)NCC(C)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(=O)NCC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)10-19-15(22)16(23)20-12-7-8-13(14(9-12)25-6)21-17(24)18(3,4)5/h7-9,11H,10H2,1-6H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: HIPKGYIXZHSNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.101431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7111614
• LogD (pH = 7.4): 2.7110808
• Log P: 2.7111626
• Molar Refractivity: 98.2076 cm^3
• Polarizability: 36.73214 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: 1.05
• LOG S: -2.64
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7