3-(2-oxoimidazolidin-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide

• ChemBase编号: 739256
• 分子式: C13H14F3N3O2S
• 平均质量: 333.3293696
• 单一同位素质量: 333.07588236
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSC(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2S/c14-13(15,16)22-7-5-17-11(20)9-2-1-3-10(8-9)19-6-4-18-12(19)21/h1-3,8H,4-7H2,(H,17,20)(H,18,21)
• InChIKey: GWLCYZFEXDEZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• 别名: 3-(2-oxoimidazolidin-1-yl)-N-{2-[(trifluoromethyl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.587065
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0008223
• LogD (pH = 7.4): 2.0008223
• Log P: 2.0008223
• 摩尔折射率: 76.9689 cm^3
• 极化性: 28.369398 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6