1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 642254
• 分子式: C17H14N6O2S2
• 平均质量: 398.46206
• 单一同位素质量: 398.06196572
• SMILES: s1c(nnc1NC(=O)N(Cc1cc(no1)c1cnccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C17H14N6O2S2/c1-23(10-12-8-13(22-25-12)11-4-2-6-18-9-11)17(24)19-16-21-20-15(27-16)14-5-3-7-26-14/h2-9H,10H2,1H3,(H,19,21,24)
• InChIKey: YIFXSLFUYPPIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.23753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.394378
• LogD (pH = 7.4): 2.4095945
• Log P: 2.4104002
• 摩尔折射率: 114.7265 cm^3
• 极化性: 39.745564 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.82
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5