3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 866326
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C13H19N5O2S/c1-5-8-6-9(20-18-8)7-14-11(19)15-12-17-16-10(21-12)13(2,3)4/h6H,5,7H2,1-4H3,(H2,14,15,17,19)
• InChIKey: NYWBIOLIGXAUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(3-ethylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.324571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3238995
• LogD (pH = 7.4): 2.3234189
• Log P: 2.3239095
• 摩尔折射率: 82.5925 cm^3
• 极化性: 29.855715 Å^3
• 极化表面积: 92.94 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: 2.29
• LOG S: -3.41
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5