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

• ChemBase编号: 790832
• 分子式: C19H16N6O2S
• 平均质量: 392.43434
• 单一同位素质量: 392.10554478
• SMILES: n1c(NC(=O)N(Cc2cc(no2)c2ncccc2)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccn1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2S/c1-25(12-14-11-16(23-27-14)15-9-5-6-10-20-15)19(26)22-18-21-17(24-28-18)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,21,22,24,26)
• InChIKey: UVIWZWPRGFOZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0165305
• LogD (pH = 7.4): 4.0159054
• Log P: 4.016548
• 摩尔折射率: 117.4646 cm^3
• 极化性: 41.032192 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: 2.46
• LOG S: -4.16
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5