3-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea

• ChemBase ID: 717021
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: n1(c2c(cc(NC(=O)NCCN3CCOCC3)cc2)Cl)cncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncc1)NCCN1CCOCC1
• InChI: InChI=1S/C16H20ClN5O2/c17-14-11-13(1-2-15(14)22-6-3-18-12-22)20-16(23)19-4-5-21-7-9-24-10-8-21/h1-3,6,11-12H,4-5,7-10H2,(H2,19,20,23)
• InChIKey: CSZFNXHQSFRFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-[3-chloro-4-(imidazol-1-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• Synonyms: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-N'-(2-morpholin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02555269
• LogD (pH = 7.4): 1.2105464
• Log P: 1.26844
• Molar Refractivity: 104.3412 cm^3
• Polarizability: 36.027184 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.19
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5