3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea

• ChemBase编号: 504158
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(sc2c1ccc(NC(=O)N(Cc1nnc(o1)CC)CC)c2)C
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)sc(n2)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H19N5O2S/c1-4-14-19-20-15(23-14)9-21(5-2)16(22)18-11-6-7-12-13(8-11)24-10(3)17-12/h6-8H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: SYUXMUQIMRTYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(2-methyl-1,3-benzothiazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.953486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5463071
• LogD (pH = 7.4): 1.5475246
• Log P: 1.5475413
• 摩尔折射率: 93.5839 cm^3
• 极化性: 35.411007 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: 1.92
• LOG S: -3.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5