{3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropyl}urea

• ChemBase ID: 479037
• Molecular Formular: C14H17Cl2N3O3
• Molecular Mass: 346.20908
• Monoisotopic Mass: 345.06469678
• SMILES: N1(C(=O)CCNC(=O)N)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2N3O3/c15-10-2-1-9(7-11(10)16)12-8-19(5-6-22-12)13(20)3-4-18-14(17)21/h1-2,7,12H,3-6,8H2,(H3,17,18,21)
• InChIKey: ZTRMQABFQUQCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropyl}urea
• IUPAC Traditional name: 3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropylurea
• Synonyms: N-{3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9890768
• LogD (pH = 7.4): 0.98907685
• Log P: 0.98907685
• Molar Refractivity: 83.4058 cm^3
• Polarizability: 32.48651 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.14
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4