3-(2-methoxyethyl)-1-[3-(4-methylphenyl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 735257
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N(CC1OCCC1)CCOC)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1ccc(cc1)C)CC1CCCO1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-10-18(11-9-17)19-5-3-6-20(15-19)23-22(25)24(12-14-26-2)16-21-7-4-13-27-21/h3,5-6,8-11,15,21H,4,7,12-14,16H2,1-2H3,(H,23,25)
• InChIKey: FNWKVHWLESWRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(4-methylphenyl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(4-methylphenyl)phenyl]-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(4'-methylbiphenyl-3-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.63

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.252853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.857023
• LogD (pH = 7.4): 3.8570225
• Log P: 3.857023
• Molar Refractivity: 108.8667 cm^3
• Polarizability: 42.60955 Å^3
• Polar Surface Area: 50.8 Å^2