3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 779762
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(C(F)(F)F)c(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19F3N2O4S/c1-2-24-13-4-3-11(7-12(13)15(16,17)18)20-14(21)19-8-10-5-6-25(22,23)9-10/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,19,20,21)
• InChIKey: PJQFWDXGKDHJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-ethoxy-3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.921279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0757041
• LogD (pH = 7.4): 1.075704
• Log P: 1.0757041
• 摩尔折射率: 87.6281 cm^3
• 极化性: 32.83677 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6