N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide

• ChemBase ID: 853371
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(=O)(CC(=O)Nc1cc(ccc1)C)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1cccc(c1)C)Cc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c1-14-5-3-6-15(11-14)19-17(21)12-18(22)20(8-9-23-2)13-16-7-4-10-24-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,19,21)
• InChIKey: MGDRSXROLVMIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide
• Synonyms: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(2-thienylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8473945
• LogD (pH = 7.4): 2.8473938
• Log P: 2.8473945
• Molar Refractivity: 96.4679 cm^3
• Polarizability: 36.341805 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.17
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8