3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea

• ChemBase ID: 824870
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(N1CCOCC1)c1ccc(NC(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C18H23N5O3/c24-17(23-10-12-26-13-11-23)15-2-4-16(5-3-15)21-18(25)20-6-1-8-22-9-7-19-14-22/h2-5,7,9,14H,1,6,8,10-13H2,(H2,20,21,25)
• InChIKey: FBYMQEPSTACNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N'-[4-(morpholin-4-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3853709
• LogD (pH = 7.4): 0.07879891
• Log P: 0.14746535
• Molar Refractivity: 99.2466 cm^3
• Polarizability: 36.63884 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -2.53
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6