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

• ChemBase编号: 696809
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: n1c(noc1CCOC)CNC(=O)Nc1cc2sc(nc2cc1)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H17N5O3S/c1-9-17-11-4-3-10(7-12(11)24-9)18-15(21)16-8-13-19-14(23-20-13)5-6-22-2/h3-4,7H,5-6,8H2,1-2H3,(H2,16,18,21)
• InChIKey: IUWJPXUIWVGRGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7541313
• LogD (pH = 7.4): 1.7553567
• Log P: 1.7553731
• 摩尔折射率: 90.3387 cm^3
• 极化性: 34.30441 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6