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

• ChemBase ID: 856382
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H22N2O4S/c1-21(17-9-10-26(23,24)13-17)19(22)20-16-7-3-5-14(11-16)15-6-4-8-18(12-15)25-2/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,22)
• InChIKey: SRCGFIRJFTUBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5944005
• LogD (pH = 7.4): 1.5943999
• Log P: 1.5944005
• Molar Refractivity: 101.5415 cm^3
• Polarizability: 40.611965 Å^3
• Polar Surface Area: 75.71 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: 1.39
• LOG S: -3.12
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4