(2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)urea

• ChemBase ID: 772768
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)CNC(=O)N)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H21N3O4/c1-21-12-4-2-3-11(7-12)8-13-10-18(5-6-22-13)14(19)9-17-15(16)20/h2-4,7,13H,5-6,8-10H2,1H3,(H3,16,17,20)
• InChIKey: VYIFLHMFWCTFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethylurea
• Synonyms: N-{2-[2-(3-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3250353
• LogD (pH = 7.4): -0.3250353
• Log P: -0.3250353
• Molar Refractivity: 80.315 cm^3
• Polarizability: 31.149464 Å^3
• Polar Surface Area: 93.89 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: 0.42
• LOG S: -1.8
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5