1-(1,3-benzothiazol-5-yl)-3-methyl-3-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 682776
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(onc1CCN(C(=O)Nc1cc2ncsc2cc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H19N5O2S/c1-10(2)15-19-14(20-23-15)6-7-21(3)16(22)18-11-4-5-13-12(8-11)17-9-24-13/h4-5,8-10H,6-7H2,1-3H3,(H,18,22)
• InChIKey: YGXBRFTXWPMADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-5-yl)-3-methyl-3-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(1,3-benzothiazol-5-yl)-3-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylurea
• 别名: N'-1,3-benzothiazol-5-yl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.91842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.168141
• LogD (pH = 7.4): 3.1682918
• Log P: 3.168295
• 摩尔折射率: 93.5427 cm^3
• 极化性: 35.493732 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.51
• LOG S: -3.01
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5