1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 849281
• 分子式: C10H12F3N5O3S
• 平均质量: 339.2941896
• 单一同位素质量: 339.06129493
• SMILES: c1(sc(nn1)NC(=O)NCCN1C(=O)OCCC1)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCCN1CCCOC1=O
• InChI: InChI=1S/C10H12F3N5O3S/c11-10(12,13)6-16-17-8(22-6)15-7(19)14-2-4-18-3-1-5-21-9(18)20/h1-5H2,(H2,14,15,17,19)
• InChIKey: IIBGVSDSFNLJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.212255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56903297
• LogD (pH = 7.4): 0.5684057
• Log P: 0.56904095
• 摩尔折射率: 71.5601 cm^3
• 极化性: 25.45559 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4