1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 400962
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(NC(=O)N(Cc2nc(no2)CCC)C)snc1c1ccccc1
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-7-12-17-13(24-20-12)10-22(2)16(23)19-15-18-14(21-25-15)11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,21,23)
• InChIKey: BDJXLOMFZVEALB-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-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• IUPAC传统名: 1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• 别名: N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.211142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.053269
• LogD (pH = 7.4): 4.0526314
• Log P: 4.0532784
• 摩尔折射率: 107.7052 cm^3
• 极化性: 35.602844 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6