1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea

• ChemBase ID: 597053
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)C(=O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-5-20(16-9-10-23-18(3,4)12-16)17(22)19-15-8-6-7-14(11-15)13(2)21/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: QNALLPCIODKYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• IUPAC Traditional name: 1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• Synonyms: N'-(3-acetylphenyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8975561
• LogD (pH = 7.4): 1.8975552
• Log P: 1.8975561
• Molar Refractivity: 92.075 cm^3
• Polarizability: 34.775608 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4