methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate

• ChemBase ID: 319214
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C(=O)(NC(C(=O)NC)(C)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC(C(=O)NC)(C)C
• InChI: InChI=1S/C19H26N2O5/c1-19(2,18(24)20-3)21-16(22)13-8-14(17(23)25-4)10-15(9-13)26-11-12-6-5-7-12/h8-10,12H,5-7,11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: DMYUHGCKKSPBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-({[1,1-dimethyl-2-(methylamino)-2-oxoethyl]amino}carbonyl)benzoate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0147607
• LogD (pH = 7.4): 2.0147605
• Log P: 2.0147607
• Molar Refractivity: 97.0753 cm^3
• Polarizability: 37.202305 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.61
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8