3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-(2-phenylphenyl)urea

• ChemBase ID: 720845
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(Nc1c(c2ccccc2)cccc1)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H26N2O3/c1-25-15-13-23(16-18-10-7-14-26-18)21(24)22-20-12-6-5-11-19(20)17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3,(H,22,24)
• InChIKey: WISJBKLHHBPPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-(2-phenylphenyl)urea
• IUPAC Traditional name: 3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-(2-phenylphenyl)urea
• Synonyms: N'-biphenyl-2-yl-N-(2-methoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3436017
• LogD (pH = 7.4): 3.3435998
• Log P: 3.3436017
• Molar Refractivity: 103.8255 cm^3
• Polarizability: 40.847477 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.13
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7