3-[(oxolan-3-ylmethyl)(propan-2-yl)amino]propanamide

• ChemBase ID: 654079
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N(CCC(=O)N)(CC1COCC1)C(C)C
• Canonical SMILES: NC(=O)CCN(C(C)C)CC1COCC1
• InChI: InChI=1S/C11H22N2O2/c1-9(2)13(5-3-11(12)14)7-10-4-6-15-8-10/h9-10H,3-8H2,1-2H3,(H2,12,14)
• InChIKey: QWZXQDZVVCIIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-3-ylmethyl)(propan-2-yl)amino]propanamide
• IUPAC Traditional name: 3-[isopropyl(oxolan-3-ylmethyl)amino]propanamide
• Synonyms: 3-[isopropyl(tetrahydrofuran-3-ylmethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.726631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.590697
• LogD (pH = 7.4): -2.9298165
• Log P: -0.109619215
• Molar Refractivity: 60.3554 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 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: 0.004
• LOG S: -2.08
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6