N-ethyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 636088
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cn1sc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C17H20N4O3S/c1-3-7-15-18-14(19-24-15)10-20(4-2)16(22)11-21-17(23)12-8-5-6-9-13(12)25-21/h5-6,8-9H,3-4,7,10-11H2,1-2H3
• InChIKey: DFFLCRCFJPEXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.952106
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4479978
• LogD (pH = 7.4): 2.4479978
• Log P: 2.4479978
• 摩尔折射率: 95.262 cm^3
• 极化性: 36.098038 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7