3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea

• ChemBase ID: 780441
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(c[nH]c1)CN1CC(OCC1)CCNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCCC1OCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c23-17(21-14-4-2-1-3-5-14)19-7-6-16-12-22(8-9-24-16)11-15-10-18-13-20-15/h1-5,10,13,16H,6-9,11-12H2,(H,18,20)(H2,19,21,23)
• InChIKey: MDXSYUIHTIRMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea
• IUPAC Traditional name: 3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea
• Synonyms: N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.10326291
• LogD (pH = 7.4): 0.67156553
• Log P: 0.70843256
• Molar Refractivity: 93.1688 cm^3
• Polarizability: 35.29629 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -3.01
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6