ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate

• ChemBase ID: 860154
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C19H28N2O4/c1-3-21(14-15-9-11-24-12-10-15)19(23)16-7-5-6-8-17(16)20-13-18(22)25-4-2/h5-8,15,20H,3-4,9-14H2,1-2H3
• InChIKey: UJDHZYBJZKPKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate
• IUPAC Traditional name: ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate
• Synonyms: ethyl [(2-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}phenyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1532962
• LogD (pH = 7.4): 2.153296
• Log P: 2.1532965
• Molar Refractivity: 98.768 cm^3
• Polarizability: 37.145172 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9