2-[(1,3-benzothiazol-2-yl)amino]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 637693
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)CNc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-16-12(18-21-9)8-19(2)13(20)7-15-14-17-10-5-3-4-6-11(10)22-14/h3-6H,7-8H2,1-2H3,(H,15,17)
• InChIKey: OTJSAKVHONCAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-benzothiazol-2-yl)amino]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylamino)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N~2~-1,3-benzothiazol-2-yl-N~1~-methyl-N~1~-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.543327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7361056
• LogD (pH = 7.4): 1.7387857
• Log P: 1.7388232
• 摩尔折射率: 83.6761 cm^3
• 极化性: 31.830479 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: 1.4
• LOG S: -2.71
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5