N'-(adamantan-1-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanediamide

• ChemBase ID: 417526
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(CC(=O)NC12CC3CC(C1)CC(C2)C3)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)CC1CCCO1
• InChI: InChI=1S/C20H32N2O3/c1-2-22(13-17-4-3-5-25-17)19(24)9-18(23)21-20-10-14-6-15(11-20)8-16(7-14)12-20/h14-17H,2-13H2,1H3,(H,21,23)
• InChIKey: HKQLXOFHFSGLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(adamantan-1-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanediamide
• IUPAC Traditional name: N'-(adamantan-1-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanediamide
• Synonyms: N'-1-adamantyl-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5928291
• LogD (pH = 7.4): 1.5928266
• Log P: 1.5928291
• Molar Refractivity: 95.9424 cm^3
• Polarizability: 37.772636 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.24
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6