(2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)urea

• ChemBase ID: 690867
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: N1(C(=O)CNC(=O)N)CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H28N4O4/c1-2-26-16-5-3-14(4-6-16)12-21-8-9-22(13-15(21)7-10-23)17(24)11-20-18(19)25/h3-6,15,23H,2,7-13H2,1H3,(H3,19,20,25)
• InChIKey: MXRAQHDFYQMCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethylurea
• Synonyms: N-{2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8464365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1767044
• LogD (pH = 7.4): -0.9267701
• Log P: -0.8214108
• Molar Refractivity: 98.4419 cm^3
• Polarizability: 38.10563 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.22
• LOG S: -2.98
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8