1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-ethyl-3-propylurea

• ChemBase ID: 727927
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1Cl)N1CCOCC1)CC
• InChI: InChI=1S/C16H24ClN3O2/c1-3-7-19(4-2)16(21)18-15-12-13(5-6-14(15)17)20-8-10-22-11-9-20/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,21)
• InChIKey: OYOLBROLCILGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-ethyl-3-propylurea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-ethyl-3-propylurea
• Synonyms: N'-(2-chloro-5-morpholin-4-ylphenyl)-N-ethyl-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0544872
• LogD (pH = 7.4): 3.0544786
• Log P: 3.0544891
• Molar Refractivity: 91.7202 cm^3
• Polarizability: 34.066765 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -3.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5