1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase ID: 667700
• Molecular Formular: C15H19Cl2N3O3
• Molecular Mass: 360.23566
• Monoisotopic Mass: 359.08034684
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2N3O3/c1-19(2)15(22)18-8-14(21)20-5-6-23-13(9-20)10-3-4-11(16)12(17)7-10/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: IWMBZMOFIKJIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• Synonyms: N'-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1994163
• LogD (pH = 7.4): 1.199416
• Log P: 1.1994163
• Molar Refractivity: 88.4998 cm^3
• Polarizability: 34.309814 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3