1-cyclohexanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 595125
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2n(cnc2)CCOC)CCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-11-10-22-14-20-12-16(22)13-21-18(24)17-8-5-9-23(17)19(25)15-6-3-2-4-7-15/h12,14-15,17H,2-11,13H2,1H3,(H,21,24)
• InChIKey: VMKYACNGDIMYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2737227
• LogD (pH = 7.4): 0.71428376
• Log P: 0.7457413
• Molar Refractivity: 98.9364 cm^3
• Polarizability: 38.207825 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.34
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7