1-[4-(3-acetylphenyl)phenyl]-3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methylurea

• ChemBase ID: 607581
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2ccc(c3cc(C(=O)C)ccc3)cc2)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)Nc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O4S/c1-14(23)16-4-3-5-17(12-16)15-6-8-18(9-7-15)21-20(24)22(2)19-10-11-27(25,26)13-19/h3-9,12,19H,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: UNVCDBPUMSALTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-acetylphenyl)phenyl]-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylurea
• IUPAC Traditional name: 1-[4-(3-acetylphenyl)phenyl]-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylurea
• Synonyms: N'-(3'-acetylbiphenyl-4-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3097193
• LogD (pH = 7.4): 1.3097188
• Log P: 1.3097193
• Molar Refractivity: 105.4811 cm^3
• Polarizability: 41.82819 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.2
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4