N'1-(2-hydroxyethyl)-N'1-[(2E)-3-phenylprop-2-en-1-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 692106
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C1(C(=O)N(C/C=C/c2ccccc2)CCO)(CC1)C(=O)N
• Canonical SMILES: OCCN(C(=O)C1(CC1)C(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H20N2O3/c17-14(20)16(8-9-16)15(21)18(11-12-19)10-4-7-13-5-2-1-3-6-13/h1-7,19H,8-12H2,(H2,17,20)/b7-4+
• InChIKey: MKKOGBWPUKCCHI-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-(2-hydroxyethyl)-N'1-[(2E)-3-phenylprop-2-en-1-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-(2-hydroxyethyl)-N'1-[(2E)-3-phenylprop-2-en-1-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-(2-hydroxyethyl)-N~1~-[(2E)-3-phenylprop-2-en-1-yl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7819111
• LogD (pH = 7.4): 0.7819111
• Log P: 0.7819111
• Molar Refractivity: 80.9224 cm^3
• Polarizability: 30.888775 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -2.11
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 7