1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase编号: 746311
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2cc(C(F)(F)F)cc(c2)OC)(CC1)C
• Canonical SMILES: COc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c1-13(3-4-24(21,22)8-13)19-12(20)18-10-5-9(14(15,16)17)6-11(7-10)23-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)
• InChIKey: OMCDTPBCRPVTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 12.902476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8819242
• LogD (pH = 7.4): 0.8819229
• Log P: 0.8819242
• 摩尔折射率: 82.1205 cm^3
• 极化性: 31.034693 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4