3-(cyclopropylmethyl)-1-(4-ethylphenyl)-3-(2-methoxyethyl)urea

• ChemBase ID: 455045
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(N(CC1CC1)CCOC)Nc1ccc(cc1)CC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)CC)CC1CC1
• InChI: InChI=1S/C16H24N2O2/c1-3-13-6-8-15(9-7-13)17-16(19)18(10-11-20-2)12-14-4-5-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,17,19)
• InChIKey: UURUVSOBWYEJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(4-ethylphenyl)-3-(2-methoxyethyl)urea
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(4-ethylphenyl)-3-(2-methoxyethyl)urea
• Synonyms: N-(cyclopropylmethyl)-N'-(4-ethylphenyl)-N-(2-methoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0163546
• LogD (pH = 7.4): 3.0163543
• Log P: 3.0163546
• Molar Refractivity: 82.0188 cm^3
• Polarizability: 30.958738 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -3.68
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7